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-e9b24d19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-e9b24d19/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-e9b24d19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-e9b24d19/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-e9b24d19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-e9b24d19/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-e9b24d19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-e9b24d19/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-e9b24d19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-e9b24d19/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-e9b24d19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-e9b24d19/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-e9b24d19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-e9b24d19/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-e9b24d19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-e9b24d19/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -50.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.497626 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.827 local terms energy: -69.562716 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 92.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -85.345659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.249406 (E_RNA) where: Base-Base interactions energy: -65.106 where: short stacking energy: -42.366 Base-Backbone interact. energy: -0.314 local terms energy: -78.829207 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 58.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -112.676502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.924737 (E_RNA) where: Base-Base interactions energy: -76.029 where: short stacking energy: -40.248 Base-Backbone interact. energy: 0.169 local terms energy: -67.064538 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 30.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -41.572273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311399 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -47.042 Base-Backbone interact. energy: -0.226 local terms energy: -71.690311 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 84.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -36.194575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.194575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.969168 (E_RNA) where: Base-Base interactions energy: -42.272 where: short stacking energy: -28.839 Base-Backbone interact. energy: 0.663 local terms energy: -66.359634 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 71.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -36.914075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.914075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.690990 (E_RNA) where: Base-Base interactions energy: -26.167 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.104 local terms energy: -71.419455 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 60.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -21.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.190801 (E_RNA) where: Base-Base interactions energy: -19.734 where: short stacking energy: -18.909 Base-Backbone interact. energy: -0.344 local terms energy: -59.112841 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 6.197 Dist. restrs. and SS energy: 57.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -64.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.352094 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -20.432 Base-Backbone interact. energy: -1.343 local terms energy: -42.512972 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -8.699 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: 1.738 Dist. restrs. and SS energy: 21.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -136.216920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.216920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.478901 (E_RNA) where: Base-Base interactions energy: -94.805 where: short stacking energy: -44.344 Base-Backbone interact. energy: -0.600 local terms energy: -59.073859 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 18.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -200.834359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.834359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.468951 (E_RNA) where: Base-Base interactions energy: -134.324 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.709 local terms energy: -75.435384 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -141.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.567434 (E_RNA) where: Base-Base interactions energy: -93.048 where: short stacking energy: -36.929 Base-Backbone interact. energy: 0.815 local terms energy: -73.334207 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 24.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -94.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.099069 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -40.666 Base-Backbone interact. energy: 0.934 local terms energy: -63.777793 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 41.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -115.967284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.967284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.065240 (E_RNA) where: Base-Base interactions energy: -88.127 where: short stacking energy: -38.696 Base-Backbone interact. energy: 0.316 local terms energy: -62.254841 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: 1.289 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 34.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -79.856659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.856659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760237 (E_RNA) where: Base-Base interactions energy: -48.291 where: short stacking energy: -16.280 Base-Backbone interact. energy: -0.427 local terms energy: -55.042289 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 23.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -96.873573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.873573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.856970 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -32.886 Base-Backbone interact. energy: -0.179 local terms energy: -55.492244 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 17.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -114.011447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.011447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.386860 (E_RNA) where: Base-Base interactions energy: -62.356 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.227 local terms energy: -68.803445 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -241.712738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.712738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.167338 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.909 local terms energy: -82.199438 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -176.949885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.379256 (E_RNA) where: Base-Base interactions energy: -120.356 where: short stacking energy: -55.026 Base-Backbone interact. energy: 0.563 local terms energy: -63.586114 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -217.054453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.054453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927086 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.501 local terms energy: -73.718683 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -108.341510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.341510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.863200 (E_RNA) where: Base-Base interactions energy: -92.624 where: short stacking energy: -23.482 Base-Backbone interact. energy: -1.380 local terms energy: -46.859331 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 32.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -150.531173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.531173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.525835 (E_RNA) where: Base-Base interactions energy: -110.066 where: short stacking energy: -37.899 Base-Backbone interact. energy: 0.044 local terms energy: -57.503447 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 16.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -108.841719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.841719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.104685 (E_RNA) where: Base-Base interactions energy: -58.992 where: short stacking energy: -25.991 Base-Backbone interact. energy: 2.037 local terms energy: -62.150390 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 10.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -103.238784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.397194 (E_RNA) where: Base-Base interactions energy: -63.121 where: short stacking energy: -17.482 Base-Backbone interact. energy: -0.270 local terms energy: -53.005761 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 13.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -103.838831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.838831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.131308 (E_RNA) where: Base-Base interactions energy: -65.385 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.596 local terms energy: -54.149762 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 1.836 Dist. restrs. and SS energy: 16.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -242.576636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.576636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.591657 (E_RNA) where: Base-Base interactions energy: -167.706 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.176 local terms energy: -75.708994 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -216.275354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.275354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.863015 (E_RNA) where: Base-Base interactions energy: -155.955 where: short stacking energy: -67.688 Base-Backbone interact. energy: -0.506 local terms energy: -68.401802 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -173.797507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.797507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.030435 (E_RNA) where: Base-Base interactions energy: -111.387 where: short stacking energy: -47.844 Base-Backbone interact. energy: 0.036 local terms energy: -68.678635 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -189.147904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.147904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.377499 (E_RNA) where: Base-Base interactions energy: -125.126 where: short stacking energy: -51.918 Base-Backbone interact. energy: -1.060 local terms energy: -78.191149 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 15.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -108.705972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.705972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.591556 (E_RNA) where: Base-Base interactions energy: -81.010 where: short stacking energy: -40.242 Base-Backbone interact. energy: -0.536 local terms energy: -58.045765 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 30.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -163.507268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.507268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.864477 (E_RNA) where: Base-Base interactions energy: -106.547 where: short stacking energy: -40.315 Base-Backbone interact. energy: -1.198 local terms energy: -69.119368 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 13.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -93.331682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.077120 (E_RNA) where: Base-Base interactions energy: -57.060 where: short stacking energy: -34.643 Base-Backbone interact. energy: -0.144 local terms energy: -52.873526 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 16.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -121.614817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.614817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.926154 (E_RNA) where: Base-Base interactions energy: -76.140 where: short stacking energy: -36.840 Base-Backbone interact. energy: 0.137 local terms energy: -58.923103 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -6.334 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 13.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -250.860283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.773302 (E_RNA) where: Base-Base interactions energy: -167.542 where: short stacking energy: -57.296 Base-Backbone interact. energy: -0.764 local terms energy: -83.467092 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -234.617688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.617688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.032488 (E_RNA) where: Base-Base interactions energy: -157.853 where: short stacking energy: -71.735 Base-Backbone interact. energy: 0.316 local terms energy: -86.494921 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -219.864328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.864328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.882885 (E_RNA) where: Base-Base interactions energy: -151.446 where: short stacking energy: -66.564 Base-Backbone interact. energy: -0.249 local terms energy: -79.188152 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -166.337004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.337004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.578962 (E_RNA) where: Base-Base interactions energy: -116.312 where: short stacking energy: -44.200 Base-Backbone interact. energy: -1.057 local terms energy: -60.210012 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 11.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -185.303986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.303986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.090257 (E_RNA) where: Base-Base interactions energy: -115.074 where: short stacking energy: -50.828 Base-Backbone interact. energy: 1.057 local terms energy: -79.073869 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -114.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.960064 (E_RNA) where: Base-Base interactions energy: -81.552 where: short stacking energy: -36.837 Base-Backbone interact. energy: 0.664 local terms energy: -50.071901 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 16.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -147.807018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.807018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.385743 (E_RNA) where: Base-Base interactions energy: -96.506 where: short stacking energy: -38.598 Base-Backbone interact. energy: -0.372 local terms energy: -55.507817 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -98.624545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.123273 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -27.292 Base-Backbone interact. energy: 0.292 local terms energy: -50.575958 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: 2.712 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -249.264147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.264147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.691843 (E_RNA) where: Base-Base interactions energy: -174.710 where: short stacking energy: -63.473 Base-Backbone interact. energy: 3.249 local terms energy: -79.231382 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 4 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -224.174611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.174611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.543151 (E_RNA) where: Base-Base interactions energy: -150.209 where: short stacking energy: -71.847 Base-Backbone interact. energy: -0.737 local terms energy: -81.597687 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 8.369 (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: 6 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -202.261379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.261379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.666409 (E_RNA) where: Base-Base interactions energy: -136.830 where: short stacking energy: -60.091 Base-Backbone interact. energy: -0.255 local terms energy: -80.581225 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 15.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -170.318828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.318828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.925340 (E_RNA) where: Base-Base interactions energy: -116.986 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.594 local terms energy: -62.345372 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -181.861629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.861629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.670564 (E_RNA) where: Base-Base interactions energy: -133.843 where: short stacking energy: -53.253 Base-Backbone interact. energy: 1.438 local terms energy: -53.265046 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: 2.531 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -112.546884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.631903 (E_RNA) where: Base-Base interactions energy: -56.537 where: short stacking energy: -22.918 Base-Backbone interact. energy: -0.141 local terms energy: -63.953857 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: 3.035 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -97.235810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.817748 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -27.986 Base-Backbone interact. energy: -1.160 local terms energy: -39.966334 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: 2.041 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -219.946905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.946905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.596093 (E_RNA) where: Base-Base interactions energy: -150.386 where: short stacking energy: -65.508 Base-Backbone interact. energy: -0.547 local terms energy: -75.663209 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -12.226 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: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -207.254918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.254918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.727760 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -58.124 Base-Backbone interact. energy: -0.386 local terms energy: -76.368039 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -165.640753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.640753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.224940 (E_RNA) where: Base-Base interactions energy: -119.817 where: short stacking energy: -51.413 Base-Backbone interact. energy: 0.474 local terms energy: -54.882231 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -193.560391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.560391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.636391 (E_RNA) where: Base-Base interactions energy: -133.124 where: short stacking energy: -48.351 Base-Backbone interact. energy: -0.901 local terms energy: -60.611119 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -142.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.665365 (E_RNA) where: Base-Base interactions energy: -83.066 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.271 local terms energy: -66.328071 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -108.582833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.582833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.826012 (E_RNA) where: Base-Base interactions energy: -58.790 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.974 local terms energy: -57.062439 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -265.505950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.505950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.692735 (E_RNA) where: Base-Base interactions energy: -186.738 where: short stacking energy: -72.521 Base-Backbone interact. energy: 0.406 local terms energy: -83.360819 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -247.344565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.344565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.998249 (E_RNA) where: Base-Base interactions energy: -170.159 where: short stacking energy: -64.424 Base-Backbone interact. energy: -0.316 local terms energy: -87.523542 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 10.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -228.015747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.015747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.115240 (E_RNA) where: Base-Base interactions energy: -160.783 where: short stacking energy: -56.677 Base-Backbone interact. energy: 1.608 local terms energy: -69.940273 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -206.786667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.786667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.297269 (E_RNA) where: Base-Base interactions energy: -144.012 where: short stacking energy: -60.492 Base-Backbone interact. energy: -0.389 local terms energy: -67.896915 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -160.669812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.669812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.187736 (E_RNA) where: Base-Base interactions energy: -108.864 where: short stacking energy: -38.762 Base-Backbone interact. energy: -0.566 local terms energy: -58.757667 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 7.518 (S_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: -187.346970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.346970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.148694 (E_RNA) where: Base-Base interactions energy: -132.716 where: short stacking energy: -51.834 Base-Backbone interact. energy: -0.659 local terms energy: -56.773284 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -163.417858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.417858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.927997 (E_RNA) where: Base-Base interactions energy: -105.825 where: short stacking energy: -48.027 Base-Backbone interact. energy: -0.023 local terms energy: -64.080029 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -119.813754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.813754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.979629 (E_RNA) where: Base-Base interactions energy: -77.917 where: short stacking energy: -39.491 Base-Backbone interact. energy: -0.668 local terms energy: -54.394968 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 13.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -268.824491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.824491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.861507 (E_RNA) where: Base-Base interactions energy: -185.031 where: short stacking energy: -77.164 Base-Backbone interact. energy: -2.561 local terms energy: -85.269796 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -240.767002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.767002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.968786 (E_RNA) where: Base-Base interactions energy: -167.553 where: short stacking energy: -70.439 Base-Backbone interact. energy: -0.188 local terms energy: -83.227918 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 10.202 (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: 10 Temperature: 1.028571 Total energy: -221.948685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.948685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.218545 (E_RNA) where: Base-Base interactions energy: -145.442 where: short stacking energy: -55.475 Base-Backbone interact. energy: -0.413 local terms energy: -78.363332 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 2.270 (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: 3 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -213.566288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.566288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.525079 (E_RNA) where: Base-Base interactions energy: -142.153 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.509 local terms energy: -73.863184 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. 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: -191.973246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.973246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.567812 (E_RNA) where: Base-Base interactions energy: -128.262 where: short stacking energy: -55.168 Base-Backbone interact. energy: -0.233 local terms energy: -67.072643 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 3.595 (S_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: -169.816177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.816177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.795671 (E_RNA) where: Base-Base interactions energy: -123.151 where: short stacking energy: -45.800 Base-Backbone interact. energy: 0.826 local terms energy: -61.470764 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 13.979 (S_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: -172.094138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.094138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.900594 (E_RNA) where: Base-Base interactions energy: -116.896 where: short stacking energy: -39.850 Base-Backbone interact. energy: -1.335 local terms energy: -56.669098 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -110.320604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.675238 (E_RNA) where: Base-Base interactions energy: -66.508 where: short stacking energy: -24.052 Base-Backbone interact. energy: 0.321 local terms energy: -50.488213 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 4.330 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -264.990367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.990367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.307649 (E_RNA) where: Base-Base interactions energy: -185.979 where: short stacking energy: -61.146 Base-Backbone interact. energy: -1.070 local terms energy: -81.258946 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -243.678296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.678296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.130600 (E_RNA) where: Base-Base interactions energy: -167.681 where: short stacking energy: -66.161 Base-Backbone interact. energy: -1.258 local terms energy: -76.190902 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -228.491531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.491531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.028263 (E_RNA) where: Base-Base interactions energy: -160.887 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.039 local terms energy: -74.101890 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -193.498668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.498668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.103590 (E_RNA) where: Base-Base interactions energy: -131.069 where: short stacking energy: -44.223 Base-Backbone interact. energy: 1.128 local terms energy: -65.162008 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -219.274544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.974348 (E_RNA) where: Base-Base interactions energy: -151.633 where: short stacking energy: -51.259 Base-Backbone interact. energy: 0.146 local terms energy: -68.487219 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -174.930743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.930743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.214292 (E_RNA) where: Base-Base interactions energy: -123.831 where: short stacking energy: -51.408 Base-Backbone interact. energy: 0.181 local terms energy: -62.564665 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 11.284 (S_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: 11 Temperature: 1.285714 Total energy: -173.415816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.415816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.766033 (E_RNA) where: Base-Base interactions energy: -120.743 where: short stacking energy: -49.087 Base-Backbone interact. energy: -0.587 local terms energy: -56.436009 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -131.363371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.363371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.010296 (E_RNA) where: Base-Base interactions energy: -96.682 where: short stacking energy: -21.885 Base-Backbone interact. energy: 0.449 local terms energy: -38.777716 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -9.359 flat angles P-C4'-P energy: -0.315 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -276.329961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.329961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.016224 (E_RNA) where: Base-Base interactions energy: -186.836 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.780 local terms energy: -92.399989 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -245.450985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.450985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.971195 (E_RNA) where: Base-Base interactions energy: -156.662 where: short stacking energy: -67.856 Base-Backbone interact. energy: -0.225 local terms energy: -92.084028 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -235.608540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.608540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.905802 (E_RNA) where: Base-Base interactions energy: -166.986 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.671 local terms energy: -68.248762 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -234.311332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.311332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.246073 (E_RNA) where: Base-Base interactions energy: -160.321 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.114 local terms energy: -79.811947 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -218.178272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.178272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.416983 (E_RNA) where: Base-Base interactions energy: -152.398 where: short stacking energy: -62.354 Base-Backbone interact. energy: 1.185 local terms energy: -71.204529 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -150.672124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.672124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.709086 (E_RNA) where: Base-Base interactions energy: -99.027 where: short stacking energy: -44.591 Base-Backbone interact. energy: 0.974 local terms energy: -66.656488 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -154.911301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.911301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.632864 (E_RNA) where: Base-Base interactions energy: -105.848 where: short stacking energy: -44.720 Base-Backbone interact. energy: 0.058 local terms energy: -52.843521 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -7.041 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 3.722 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -143.939697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.939697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.140380 (E_RNA) where: Base-Base interactions energy: -88.355 where: short stacking energy: -36.240 Base-Backbone interact. energy: -0.380 local terms energy: -60.405548 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 5.201 (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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -277.088181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.088181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.828446 (E_RNA) where: Base-Base interactions energy: -192.112 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.354 local terms energy: -88.361656 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -253.852147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.852147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.076700 (E_RNA) where: Base-Base interactions energy: -176.612 where: short stacking energy: -70.987 Base-Backbone interact. energy: -0.515 local terms energy: -76.950513 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -15.956 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: 7 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -227.584479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.584479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.339582 (E_RNA) where: Base-Base interactions energy: -162.908 where: short stacking energy: -57.131 Base-Backbone interact. energy: 5.504 local terms energy: -70.935884 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -229.982867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.982867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.745441 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -70.448 Base-Backbone interact. energy: 2.280 local terms energy: -75.413821 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -219.491052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.491052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.237042 (E_RNA) where: Base-Base interactions energy: -146.039 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.640 local terms energy: -79.558177 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -159.687724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.687724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.294821 (E_RNA) where: Base-Base interactions energy: -106.461 where: short stacking energy: -45.399 Base-Backbone interact. energy: -0.856 local terms energy: -58.977979 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -151.781339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.781339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.818165 (E_RNA) where: Base-Base interactions energy: -89.814 where: short stacking energy: -33.433 Base-Backbone interact. energy: -0.361 local terms energy: -70.643835 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 9.037 (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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -137.589150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.589150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.223326 (E_RNA) where: Base-Base interactions energy: -87.811 where: short stacking energy: -34.633 Base-Backbone interact. energy: -0.210 local terms energy: -60.202975 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 10.634 (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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -274.922117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.922117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.254780 (E_RNA) where: Base-Base interactions energy: -187.959 where: short stacking energy: -66.608 Base-Backbone interact. energy: -0.482 local terms energy: -89.813809 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -267.752998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.752998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.966976 (E_RNA) where: Base-Base interactions energy: -189.449 where: short stacking energy: -78.428 Base-Backbone interact. energy: -0.332 local terms energy: -78.186211 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -245.858784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.858784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.277091 (E_RNA) where: Base-Base interactions energy: -177.601 where: short stacking energy: -64.009 Base-Backbone interact. energy: -0.733 local terms energy: -68.942829 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -9.424 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: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -222.482246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.482246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.228941 (E_RNA) where: Base-Base interactions energy: -161.079 where: short stacking energy: -59.208 Base-Backbone interact. energy: -0.357 local terms energy: -61.792213 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -8.773 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: 4 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -238.834878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.834878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.383800 (E_RNA) where: Base-Base interactions energy: -164.466 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.443 local terms energy: -76.475513 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -181.480005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.480005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.751952 (E_RNA) where: Base-Base interactions energy: -119.665 where: short stacking energy: -49.982 Base-Backbone interact. energy: -0.457 local terms energy: -66.630062 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -11.285 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -168.054931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.054931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.154910 (E_RNA) where: Base-Base interactions energy: -116.463 where: short stacking energy: -42.577 Base-Backbone interact. energy: 0.944 local terms energy: -57.636193 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -143.893189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.893189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.622664 (E_RNA) where: Base-Base interactions energy: -103.910 where: short stacking energy: -28.760 Base-Backbone interact. energy: 1.210 local terms energy: -43.922552 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: 4.858 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -256.153336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.153336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.746526 (E_RNA) where: Base-Base interactions energy: -178.562 where: short stacking energy: -59.484 Base-Backbone interact. energy: -0.593 local terms energy: -80.592266 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -263.181013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.181013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.171597 (E_RNA) where: Base-Base interactions energy: -187.246 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.594 local terms energy: -76.331900 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.991 (S_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: 15 Temperature: 1.028571 Total energy: -266.955796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.955796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431148 (E_RNA) where: Base-Base interactions energy: -198.915 where: short stacking energy: -72.540 Base-Backbone interact. energy: -0.986 local terms energy: -67.530407 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -239.611437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.611437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.978312 (E_RNA) where: Base-Base interactions energy: -174.565 where: short stacking energy: -82.889 Base-Backbone interact. energy: -0.080 local terms energy: -74.332463 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -221.571450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.571450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.577747 (E_RNA) where: Base-Base interactions energy: -148.381 where: short stacking energy: -54.004 Base-Backbone interact. energy: -0.503 local terms energy: -77.693358 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -195.220486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.220486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.525019 (E_RNA) where: Base-Base interactions energy: -135.676 where: short stacking energy: -50.669 Base-Backbone interact. energy: -0.538 local terms energy: -66.311088 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 7.305 (S_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: -195.976382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.976382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.303374 (E_RNA) where: Base-Base interactions energy: -133.944 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.740 local terms energy: -63.618929 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 2.327 (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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -152.132115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.132115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.719750 (E_RNA) where: Base-Base interactions energy: -95.953 where: short stacking energy: -22.322 Base-Backbone interact. energy: -1.395 local terms energy: -56.371607 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -282.145944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.145944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.895782 (E_RNA) where: Base-Base interactions energy: -200.016 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.364 local terms energy: -83.515793 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. 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: -260.463507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.463507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.725658 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -65.426 Base-Backbone interact. energy: -1.097 local terms energy: -81.228770 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -13.282 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -260.586334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.181772 (E_RNA) where: Base-Base interactions energy: -180.595 where: short stacking energy: -66.676 Base-Backbone interact. energy: -0.542 local terms energy: -80.044795 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -250.930574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.930574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.546758 (E_RNA) where: Base-Base interactions energy: -173.514 where: short stacking energy: -74.775 Base-Backbone interact. energy: 1.404 local terms energy: -86.436745 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -229.516717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.516717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.923128 (E_RNA) where: Base-Base interactions energy: -170.498 where: short stacking energy: -57.337 Base-Backbone interact. energy: 2.125 local terms energy: -66.550303 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -181.584865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.584865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.365726 (E_RNA) where: Base-Base interactions energy: -117.230 where: short stacking energy: -50.039 Base-Backbone interact. energy: -0.264 local terms energy: -69.872248 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -8.956 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: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -225.643599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.643599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.330476 (E_RNA) where: Base-Base interactions energy: -153.386 where: short stacking energy: -52.505 Base-Backbone interact. energy: -0.141 local terms energy: -73.803595 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 1.687 (S_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: -146.252264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.252264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.662499 (E_RNA) where: Base-Base interactions energy: -95.841 where: short stacking energy: -36.404 Base-Backbone interact. energy: 0.349 local terms energy: -55.171104 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: 0.046 tors. eta vs tors. theta energy: -0.985 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: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -273.206198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.206198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.478104 (E_RNA) where: Base-Base interactions energy: -200.887 where: short stacking energy: -84.962 Base-Backbone interact. energy: 0.480 local terms energy: -74.071383 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 1.272 (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: 6 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -259.096666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.096666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.071335 (E_RNA) where: Base-Base interactions energy: -179.352 where: short stacking energy: -58.425 Base-Backbone interact. energy: -0.246 local terms energy: -80.473290 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -256.718129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.718129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.774066 (E_RNA) where: Base-Base interactions energy: -175.868 where: short stacking energy: -57.371 Base-Backbone interact. energy: -0.351 local terms energy: -84.554440 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -238.066177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.066177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.785327 (E_RNA) where: Base-Base interactions energy: -167.540 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.025 local terms energy: -77.220882 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -231.503912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.503912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.101016 (E_RNA) where: Base-Base interactions energy: -165.511 where: short stacking energy: -65.797 Base-Backbone interact. energy: -0.227 local terms energy: -66.362938 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -12.413 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: 5 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -244.797887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.797887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.376984 (E_RNA) where: Base-Base interactions energy: -167.336 where: short stacking energy: -59.054 Base-Backbone interact. energy: 1.464 local terms energy: -79.505147 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -8.718 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -149.951823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.951823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.929504 (E_RNA) where: Base-Base interactions energy: -96.660 where: short stacking energy: -40.045 Base-Backbone interact. energy: 0.224 local terms energy: -61.493738 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 7.978 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -143.263629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.263629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.962788 (E_RNA) where: Base-Base interactions energy: -89.831 where: short stacking energy: -27.568 Base-Backbone interact. energy: -1.333 local terms energy: -55.799487 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -3.477 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 3.699 (S_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: 18 Temperature: 0.900000 Total energy: -289.296174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.296174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.226983 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.177 local terms energy: -87.703317 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.931 (S_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: 18 Temperature: 0.964286 Total energy: -269.081804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.081804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.172076 (E_RNA) where: Base-Base interactions energy: -194.504 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.855 local terms energy: -73.813230 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -10.741 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: 18 Temperature: 1.028571 Total energy: -251.049743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.049743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.377782 (E_RNA) where: Base-Base interactions energy: -179.187 where: short stacking energy: -70.509 Base-Backbone interact. energy: -1.176 local terms energy: -76.014369 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -241.647229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.647229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.752638 (E_RNA) where: Base-Base interactions energy: -163.987 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.184 local terms energy: -85.581864 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -19.961 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -260.868173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.868173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.441042 (E_RNA) where: Base-Base interactions energy: -184.414 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.140 local terms energy: -76.886607 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -228.258030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.258030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.259934 (E_RNA) where: Base-Base interactions energy: -165.262 where: short stacking energy: -63.429 Base-Backbone interact. energy: -0.519 local terms energy: -64.479163 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -134.390042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.390042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.658314 (E_RNA) where: Base-Base interactions energy: -92.992 where: short stacking energy: -36.398 Base-Backbone interact. energy: -0.509 local terms energy: -45.156984 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -1.816 tors. eta vs tors. theta energy: 3.369 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -127.771169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.771169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.867104 (E_RNA) where: Base-Base interactions energy: -81.062 where: short stacking energy: -37.278 Base-Backbone interact. energy: -0.577 local terms energy: -54.228370 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 8.096 (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: 19 Temperature: 0.900000 Total energy: -302.415754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.415754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.949477 (E_RNA) where: Base-Base interactions energy: -205.139 where: short stacking energy: -87.768 Base-Backbone interact. energy: -0.247 local terms energy: -97.562956 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -272.897739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.897739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.912715 (E_RNA) where: Base-Base interactions energy: -207.665 where: short stacking energy: -67.520 Base-Backbone interact. energy: 0.321 local terms energy: -65.568997 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -11.252 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: 19 Temperature: 1.028571 Total energy: -257.960732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.960732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.054817 (E_RNA) where: Base-Base interactions energy: -191.275 where: short stacking energy: -74.750 Base-Backbone interact. energy: 0.483 local terms energy: -69.262934 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -264.688192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.688192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.745278 (E_RNA) where: Base-Base interactions energy: -188.269 where: short stacking energy: -79.370 Base-Backbone interact. energy: -0.119 local terms energy: -76.357864 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -229.895757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.895757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.741566 (E_RNA) where: Base-Base interactions energy: -157.305 where: short stacking energy: -60.166 Base-Backbone interact. energy: -1.237 local terms energy: -76.198846 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 4.846 (S_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: -195.926820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.926820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.907616 (E_RNA) where: Base-Base interactions energy: -130.949 where: short stacking energy: -45.353 Base-Backbone interact. energy: 1.083 local terms energy: -69.042167 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 2.981 (S_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: -147.441016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.441016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.251267 (E_RNA) where: Base-Base interactions energy: -91.004 where: short stacking energy: -28.731 Base-Backbone interact. energy: -1.348 local terms energy: -59.898855 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -2.240 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -140.413840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.413840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.354393 (E_RNA) where: Base-Base interactions energy: -76.234 where: short stacking energy: -24.237 Base-Backbone interact. energy: -1.153 local terms energy: -69.967345 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: 3.181 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -289.142248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.142248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.136200 (E_RNA) where: Base-Base interactions energy: -194.745 where: short stacking energy: -73.339 Base-Backbone interact. energy: -0.845 local terms energy: -94.545979 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -278.647018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.647018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.395112 (E_RNA) where: Base-Base interactions energy: -196.409 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.827 local terms energy: -86.159379 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 4.748 (S_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: -249.068025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.068025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.388540 (E_RNA) where: Base-Base interactions energy: -179.818 where: short stacking energy: -65.712 Base-Backbone interact. energy: -0.188 local terms energy: -70.382009 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -2.275 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -263.973995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.973995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.149141 (E_RNA) where: Base-Base interactions energy: -194.682 where: short stacking energy: -73.971 Base-Backbone interact. energy: -0.707 local terms energy: -68.760889 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -233.035442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.035442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.848958 (E_RNA) where: Base-Base interactions energy: -159.376 where: short stacking energy: -63.464 Base-Backbone interact. energy: 1.198 local terms energy: -79.670967 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 4.814 (S_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: 20 Temperature: 1.221429 Total energy: -198.293808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.293808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.705094 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -56.268 Base-Backbone interact. energy: -0.841 local terms energy: -69.218654 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -165.847059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.847059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.185065 (E_RNA) where: Base-Base interactions energy: -112.705 where: short stacking energy: -39.907 Base-Backbone interact. energy: 1.855 local terms energy: -59.335421 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -152.088434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.088434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.687599 (E_RNA) where: Base-Base interactions energy: -101.126 where: short stacking energy: -28.295 Base-Backbone interact. energy: 1.108 local terms energy: -54.669236 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 2.599 (S_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: 21 Temperature: 0.900000 Total energy: -283.368684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.368684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.680539 (E_RNA) where: Base-Base interactions energy: -198.101 where: short stacking energy: -80.621 Base-Backbone interact. energy: -1.167 local terms energy: -85.412337 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 1.312 (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: 6 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -270.158792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.158792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.190082 (E_RNA) where: Base-Base interactions energy: -196.300 where: short stacking energy: -76.614 Base-Backbone interact. energy: -0.530 local terms energy: -78.360121 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 5.031 (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: 21 Temperature: 1.028571 Total energy: -264.157648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.157648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.678781 (E_RNA) where: Base-Base interactions energy: -187.700 where: short stacking energy: -65.770 Base-Backbone interact. energy: 0.097 local terms energy: -79.075561 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -255.336105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.336105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.963010 (E_RNA) where: Base-Base interactions energy: -177.620 where: short stacking energy: -61.362 Base-Backbone interact. energy: -1.346 local terms energy: -78.997511 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. 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: -239.173878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.173878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.138172 (E_RNA) where: Base-Base interactions energy: -170.051 where: short stacking energy: -76.066 Base-Backbone interact. energy: 1.503 local terms energy: -76.590208 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -221.077636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.077636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.611168 (E_RNA) where: Base-Base interactions energy: -150.413 where: short stacking energy: -53.473 Base-Backbone interact. energy: 1.248 local terms energy: -73.445976 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -222.369956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.369956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.738966 (E_RNA) where: Base-Base interactions energy: -148.455 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.430 local terms energy: -74.854043 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -127.934278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.934278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.445714 (E_RNA) where: Base-Base interactions energy: -78.094 where: short stacking energy: -35.620 Base-Backbone interact. energy: -1.435 local terms energy: -57.917111 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -290.146056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.146056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.805305 (E_RNA) where: Base-Base interactions energy: -203.757 where: short stacking energy: -74.777 Base-Backbone interact. energy: -1.073 local terms energy: -85.975635 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -257.311800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.311800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.026521 (E_RNA) where: Base-Base interactions energy: -185.987 where: short stacking energy: -71.294 Base-Backbone interact. energy: 0.710 local terms energy: -76.749120 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -241.278601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.278601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.720930 (E_RNA) where: Base-Base interactions energy: -170.975 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.681 local terms energy: -71.065262 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 1.442 (S_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: 22 Temperature: 1.092857 Total energy: -250.534675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.534675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.585935 (E_RNA) where: Base-Base interactions energy: -175.984 where: short stacking energy: -60.151 Base-Backbone interact. energy: -0.708 local terms energy: -75.893543 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -9.086 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: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -233.116416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.116416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.846121 (E_RNA) where: Base-Base interactions energy: -159.762 where: short stacking energy: -66.150 Base-Backbone interact. energy: -0.242 local terms energy: -79.842434 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 6.730 (S_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: 22 Temperature: 1.221429 Total energy: -220.553807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.553807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.825371 (E_RNA) where: Base-Base interactions energy: -153.037 where: short stacking energy: -58.273 Base-Backbone interact. energy: -0.373 local terms energy: -69.415454 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -209.052630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.052630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.877210 (E_RNA) where: Base-Base interactions energy: -129.554 where: short stacking energy: -58.489 Base-Backbone interact. energy: -0.468 local terms energy: -82.854998 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -138.330928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.330928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.609736 (E_RNA) where: Base-Base interactions energy: -94.449 where: short stacking energy: -39.828 Base-Backbone interact. energy: 0.117 local terms energy: -52.277985 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -2.910 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -297.313299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.313299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.606584 (E_RNA) where: Base-Base interactions energy: -214.755 where: short stacking energy: -89.718 Base-Backbone interact. energy: -1.371 local terms energy: -82.480658 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -270.431482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.431482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.363316 (E_RNA) where: Base-Base interactions energy: -202.201 where: short stacking energy: -71.460 Base-Backbone interact. energy: 0.129 local terms energy: -72.291698 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -240.494336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.494336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998982 (E_RNA) where: Base-Base interactions energy: -165.036 where: short stacking energy: -62.113 Base-Backbone interact. energy: -0.459 local terms energy: -76.504323 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -248.300195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.300195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.582352 (E_RNA) where: Base-Base interactions energy: -165.018 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.889 local terms energy: -85.675873 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 3.282 (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: 2 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -230.485210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.485210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.920280 (E_RNA) where: Base-Base interactions energy: -162.829 where: short stacking energy: -69.160 Base-Backbone interact. energy: -0.256 local terms energy: -72.835689 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 5.435 (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: 7 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -223.262451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.262451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.771321 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -59.233 Base-Backbone interact. energy: -0.930 local terms energy: -62.735037 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -216.406552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.406552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.394947 (E_RNA) where: Base-Base interactions energy: -146.755 where: short stacking energy: -48.157 Base-Backbone interact. energy: -0.713 local terms energy: -72.926410 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -160.215712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.215712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.764384 (E_RNA) where: Base-Base interactions energy: -102.096 where: short stacking energy: -39.345 Base-Backbone interact. energy: 0.553 local terms energy: -63.221061 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -288.321664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.321664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.812789 (E_RNA) where: Base-Base interactions energy: -207.280 where: short stacking energy: -79.505 Base-Backbone interact. energy: 0.660 local terms energy: -82.192422 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -272.414507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.414507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.236923 (E_RNA) where: Base-Base interactions energy: -194.648 where: short stacking energy: -72.277 Base-Backbone interact. energy: 0.430 local terms energy: -81.019104 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -261.945191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.945191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.323690 (E_RNA) where: Base-Base interactions energy: -183.025 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.047 local terms energy: -79.251697 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -229.935004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.935004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.969642 (E_RNA) where: Base-Base interactions energy: -156.443 where: short stacking energy: -73.951 Base-Backbone interact. energy: 0.488 local terms energy: -77.015190 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -221.561197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.561197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.781890 (E_RNA) where: Base-Base interactions energy: -157.474 where: short stacking energy: -60.451 Base-Backbone interact. energy: -1.519 local terms energy: -63.789626 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -250.924488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.924488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.799062 (E_RNA) where: Base-Base interactions energy: -181.270 where: short stacking energy: -60.864 Base-Backbone interact. energy: -0.150 local terms energy: -72.379392 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -229.251043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.251043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.957515 (E_RNA) where: Base-Base interactions energy: -160.665 where: short stacking energy: -62.315 Base-Backbone interact. energy: 0.641 local terms energy: -70.933654 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 1.706 (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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -153.071537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.071537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.371765 (E_RNA) where: Base-Base interactions energy: -99.277 where: short stacking energy: -42.472 Base-Backbone interact. energy: 0.241 local terms energy: -64.335298 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 10.300 (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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -293.649511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.649511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.507618 (E_RNA) where: Base-Base interactions energy: -213.856 where: short stacking energy: -89.229 Base-Backbone interact. energy: -2.337 local terms energy: -78.314562 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.858 (S_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: -261.818802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.818802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.504200 (E_RNA) where: Base-Base interactions energy: -183.455 where: short stacking energy: -72.509 Base-Backbone interact. energy: 0.242 local terms energy: -82.291692 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -15.734 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: 5 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -270.629711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.629711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.056013 (E_RNA) where: Base-Base interactions energy: -193.818 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.346 local terms energy: -76.892630 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -13.499 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -240.894366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.894366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.287196 (E_RNA) where: Base-Base interactions energy: -168.917 where: short stacking energy: -66.904 Base-Backbone interact. energy: -0.671 local terms energy: -71.699329 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -9.202 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: 4 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -224.385604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.385604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.761353 (E_RNA) where: Base-Base interactions energy: -158.454 where: short stacking energy: -66.808 Base-Backbone interact. energy: -0.788 local terms energy: -69.518574 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -254.019013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.019013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.196393 (E_RNA) where: Base-Base interactions energy: -183.738 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.122 local terms energy: -71.337244 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -249.608754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.608754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.545265 (E_RNA) where: Base-Base interactions energy: -180.175 where: short stacking energy: -63.471 Base-Backbone interact. energy: 0.108 local terms energy: -73.479122 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 3.937 (S_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: -147.534710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.534710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.111218 (E_RNA) where: Base-Base interactions energy: -86.610 where: short stacking energy: -32.939 Base-Backbone interact. energy: -0.291 local terms energy: -68.209692 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -271.380942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.380942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.357549 (E_RNA) where: Base-Base interactions energy: -194.297 where: short stacking energy: -72.892 Base-Backbone interact. energy: 2.677 local terms energy: -83.738037 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -264.960162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.960162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.283508 (E_RNA) where: Base-Base interactions energy: -191.281 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.372 local terms energy: -73.631434 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -11.641 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -278.539841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.539841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.674483 (E_RNA) where: Base-Base interactions energy: -197.701 where: short stacking energy: -75.107 Base-Backbone interact. energy: -0.072 local terms energy: -80.901803 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -239.312168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.312168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.537269 (E_RNA) where: Base-Base interactions energy: -172.168 where: short stacking energy: -66.282 Base-Backbone interact. energy: -0.667 local terms energy: -66.701407 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -246.306014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.306014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.389758 (E_RNA) where: Base-Base interactions energy: -171.776 where: short stacking energy: -57.715 Base-Backbone interact. energy: -0.348 local terms energy: -74.266247 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -17.038 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: 26 Temperature: 1.221429 Total energy: -210.775084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.775084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.282962 (E_RNA) where: Base-Base interactions energy: -150.751 where: short stacking energy: -55.748 Base-Backbone interact. energy: 1.076 local terms energy: -67.608383 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -256.038371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.038371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.439597 (E_RNA) where: Base-Base interactions energy: -181.732 where: short stacking energy: -74.270 Base-Backbone interact. energy: -0.258 local terms energy: -75.449006 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 1.401 (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: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -166.975726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.975726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.282412 (E_RNA) where: Base-Base interactions energy: -115.082 where: short stacking energy: -42.682 Base-Backbone interact. energy: -0.400 local terms energy: -54.800215 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -278.285953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.285953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.758072 (E_RNA) where: Base-Base interactions energy: -193.385 where: short stacking energy: -73.330 Base-Backbone interact. energy: 1.353 local terms energy: -86.725541 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -12.827 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -275.877893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.877893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.975633 (E_RNA) where: Base-Base interactions energy: -197.332 where: short stacking energy: -78.176 Base-Backbone interact. energy: -0.532 local terms energy: -78.111085 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -274.729064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.729064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.063748 (E_RNA) where: Base-Base interactions energy: -187.513 where: short stacking energy: -79.572 Base-Backbone interact. energy: -0.284 local terms energy: -88.266856 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 1.335 (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: 7 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -251.811024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.811024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.092634 (E_RNA) where: Base-Base interactions energy: -189.747 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.540 local terms energy: -61.805791 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -6.961 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: 27 Temperature: 1.157143 Total energy: -256.150383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.150383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.459379 (E_RNA) where: Base-Base interactions energy: -192.709 where: short stacking energy: -71.919 Base-Backbone interact. energy: -0.751 local terms energy: -62.998838 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -16.788 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: 27 Temperature: 1.221429 Total energy: -250.435684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.435684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.741657 (E_RNA) where: Base-Base interactions energy: -180.315 where: short stacking energy: -72.227 Base-Backbone interact. energy: 1.280 local terms energy: -72.706182 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -18.428 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: 4 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -201.414752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.414752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.578983 (E_RNA) where: Base-Base interactions energy: -132.475 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.611 local terms energy: -75.492172 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 7.164 (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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -178.595446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.595446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.694565 (E_RNA) where: Base-Base interactions energy: -121.090 where: short stacking energy: -42.687 Base-Backbone interact. energy: -0.811 local terms energy: -57.793562 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -1.076 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -287.105449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.105449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.542696 (E_RNA) where: Base-Base interactions energy: -199.260 where: short stacking energy: -81.192 Base-Backbone interact. energy: 0.215 local terms energy: -88.498237 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -17.499 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -277.225897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.225897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.261618 (E_RNA) where: Base-Base interactions energy: -204.537 where: short stacking energy: -84.852 Base-Backbone interact. energy: 6.383 local terms energy: -79.107191 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -14.800 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: 7 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -269.259056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.259056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.301619 (E_RNA) where: Base-Base interactions energy: -199.229 where: short stacking energy: -69.540 Base-Backbone interact. energy: -0.317 local terms energy: -69.755565 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -11.970 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -275.862006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.862006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.758159 (E_RNA) where: Base-Base interactions energy: -196.200 where: short stacking energy: -82.795 Base-Backbone interact. energy: -0.314 local terms energy: -80.243693 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -262.599493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.352909 (E_RNA) where: Base-Base interactions energy: -187.218 where: short stacking energy: -79.215 Base-Backbone interact. energy: -1.600 local terms energy: -77.535278 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -18.164 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: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -248.694664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.694664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.512017 (E_RNA) where: Base-Base interactions energy: -181.385 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.498 local terms energy: -67.628279 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.817 (S_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: -203.427932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.427932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.123166 (E_RNA) where: Base-Base interactions energy: -152.469 where: short stacking energy: -48.066 Base-Backbone interact. energy: 0.187 local terms energy: -52.841463 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -1.837 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -175.314969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.314969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.942790 (E_RNA) where: Base-Base interactions energy: -117.867 where: short stacking energy: -46.430 Base-Backbone interact. energy: 0.061 local terms energy: -60.137354 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -292.884339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.884339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.945580 (E_RNA) where: Base-Base interactions energy: -211.154 where: short stacking energy: -83.640 Base-Backbone interact. energy: -0.242 local terms energy: -81.549239 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -12.573 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: 7 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -267.182930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.182930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.392891 (E_RNA) where: Base-Base interactions energy: -192.605 where: short stacking energy: -65.661 Base-Backbone interact. energy: -0.038 local terms energy: -74.749980 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -261.256078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.256078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.405423 (E_RNA) where: Base-Base interactions energy: -192.598 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.598 local terms energy: -68.209806 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -8.685 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: 3 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -289.938278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.938278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.921037 (E_RNA) where: Base-Base interactions energy: -202.710 where: short stacking energy: -88.044 Base-Backbone interact. energy: -0.883 local terms energy: -87.327967 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -266.539833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.539833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.179158 (E_RNA) where: Base-Base interactions energy: -186.405 where: short stacking energy: -73.244 Base-Backbone interact. energy: 0.197 local terms energy: -82.970707 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 2.639 (S_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: 29 Temperature: 1.221429 Total energy: -230.881996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.881996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.530906 (E_RNA) where: Base-Base interactions energy: -165.951 where: short stacking energy: -57.056 Base-Backbone interact. energy: -0.130 local terms energy: -65.449284 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.649 (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: 8 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -240.853624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.853624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.970206 (E_RNA) where: Base-Base interactions energy: -162.010 where: short stacking energy: -54.233 Base-Backbone interact. energy: 1.380 local terms energy: -81.340378 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -212.673217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.673217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.418011 (E_RNA) where: Base-Base interactions energy: -146.472 where: short stacking energy: -46.966 Base-Backbone interact. energy: -0.104 local terms energy: -72.841852 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 6.745 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -306.455736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.455736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.559558 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -83.070 Base-Backbone interact. energy: 0.097 local terms energy: -91.576961 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -279.269879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.269879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.444334 (E_RNA) where: Base-Base interactions energy: -203.322 where: short stacking energy: -71.488 Base-Backbone interact. energy: -0.570 local terms energy: -75.552888 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -284.427487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.427487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.501397 (E_RNA) where: Base-Base interactions energy: -194.584 where: short stacking energy: -84.275 Base-Backbone interact. energy: -1.997 local terms energy: -89.920518 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -268.238328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.238328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.572310 (E_RNA) where: Base-Base interactions energy: -190.024 where: short stacking energy: -74.568 Base-Backbone interact. energy: -1.256 local terms energy: -77.292235 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -264.434788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.434788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.746312 (E_RNA) where: Base-Base interactions energy: -191.298 where: short stacking energy: -82.556 Base-Backbone interact. energy: -1.596 local terms energy: -73.852304 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 2.312 (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: 1 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -227.539081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.539081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.772775 (E_RNA) where: Base-Base interactions energy: -173.513 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.406 local terms energy: -54.853870 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -215.212037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.212037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.746380 (E_RNA) where: Base-Base interactions energy: -142.309 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.386 local terms energy: -77.051312 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -254.953234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.953234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.610386 (E_RNA) where: Base-Base interactions energy: -190.332 where: short stacking energy: -83.733 Base-Backbone interact. energy: 0.299 local terms energy: -65.576780 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -293.271592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.271592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.283903 (E_RNA) where: Base-Base interactions energy: -208.143 where: short stacking energy: -74.294 Base-Backbone interact. energy: 0.545 local terms energy: -85.685566 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -274.471287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.471287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.266429 (E_RNA) where: Base-Base interactions energy: -207.126 where: short stacking energy: -86.611 Base-Backbone interact. energy: -0.708 local terms energy: -68.431682 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -264.694401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.694401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.887320 (E_RNA) where: Base-Base interactions energy: -198.689 where: short stacking energy: -71.710 Base-Backbone interact. energy: -1.519 local terms energy: -64.679653 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -12.335 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: 5 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -271.227827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.227827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.645059 (E_RNA) where: Base-Base interactions energy: -203.880 where: short stacking energy: -68.733 Base-Backbone interact. energy: -0.676 local terms energy: -67.088572 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -12.021 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: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -271.310181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.310181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.036203 (E_RNA) where: Base-Base interactions energy: -190.861 where: short stacking energy: -81.549 Base-Backbone interact. energy: -0.021 local terms energy: -82.154622 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -233.049483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.049483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.906491 (E_RNA) where: Base-Base interactions energy: -165.501 where: short stacking energy: -62.263 Base-Backbone interact. energy: -0.416 local terms energy: -67.989504 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -200.451146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.451146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.997033 (E_RNA) where: Base-Base interactions energy: -125.471 where: short stacking energy: -42.460 Base-Backbone interact. energy: -1.437 local terms energy: -76.089239 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 2.546 (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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -248.600364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.600364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.387528 (E_RNA) where: Base-Base interactions energy: -184.941 where: short stacking energy: -68.359 Base-Backbone interact. energy: -1.098 local terms energy: -63.348237 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -294.567579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.567579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.572937 (E_RNA) where: Base-Base interactions energy: -214.164 where: short stacking energy: -80.714 Base-Backbone interact. energy: 0.895 local terms energy: -81.303804 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -13.143 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: 3 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -285.513623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.513623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.458849 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.227 local terms energy: -90.826839 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.945 (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: 5 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -280.830513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.830513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.949865 (E_RNA) where: Base-Base interactions energy: -201.632 where: short stacking energy: -74.233 Base-Backbone interact. energy: -1.024 local terms energy: -78.293824 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -13.691 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: 7 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -244.508530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.508530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.321553 (E_RNA) where: Base-Base interactions energy: -172.629 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.413 local terms energy: -72.280075 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -264.556822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.556822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.042578 (E_RNA) where: Base-Base interactions energy: -185.799 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.199 local terms energy: -82.044579 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -244.966801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.966801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.986448 (E_RNA) where: Base-Base interactions energy: -173.695 where: short stacking energy: -66.623 Base-Backbone interact. energy: 2.488 local terms energy: -74.779197 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 1.020 (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: 8 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -231.241979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.241979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.936308 (E_RNA) where: Base-Base interactions energy: -164.016 where: short stacking energy: -62.255 Base-Backbone interact. energy: -0.262 local terms energy: -69.657365 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 2.694 (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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -191.374687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.374687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.764990 (E_RNA) where: Base-Base interactions energy: -134.131 where: short stacking energy: -47.738 Base-Backbone interact. energy: -1.054 local terms energy: -58.579581 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -281.752930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.752930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.770444 (E_RNA) where: Base-Base interactions energy: -201.267 where: short stacking energy: -68.340 Base-Backbone interact. energy: 2.039 local terms energy: -82.543084 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -264.417794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.417794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.472586 (E_RNA) where: Base-Base interactions energy: -192.972 where: short stacking energy: -72.118 Base-Backbone interact. energy: -1.231 local terms energy: -71.269881 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -286.178474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.178474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.317917 (E_RNA) where: Base-Base interactions energy: -205.368 where: short stacking energy: -72.194 Base-Backbone interact. energy: -1.204 local terms energy: -79.746129 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -12.738 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: 2 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -244.811920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.811920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.039391 (E_RNA) where: Base-Base interactions energy: -166.089 where: short stacking energy: -70.885 Base-Backbone interact. energy: 0.351 local terms energy: -82.301186 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -236.588139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.588139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.459499 (E_RNA) where: Base-Base interactions energy: -165.283 where: short stacking energy: -59.292 Base-Backbone interact. energy: 0.193 local terms energy: -72.369986 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -246.643719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.643719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.730764 (E_RNA) where: Base-Base interactions energy: -179.825 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.098 local terms energy: -66.806867 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -230.397290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.711814 (E_RNA) where: Base-Base interactions energy: -159.076 where: short stacking energy: -55.370 Base-Backbone interact. energy: -0.855 local terms energy: -70.780898 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -7.942 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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -198.199641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.199641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.102628 (E_RNA) where: Base-Base interactions energy: -130.654 where: short stacking energy: -51.937 Base-Backbone interact. energy: -1.070 local terms energy: -69.378544 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 2.903 (S_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: 34 Temperature: 0.900000 Total energy: -283.163438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.163438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.257368 (E_RNA) where: Base-Base interactions energy: -198.864 where: short stacking energy: -80.900 Base-Backbone interact. energy: 2.478 local terms energy: -86.870918 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -266.437702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.437702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.426108 (E_RNA) where: Base-Base interactions energy: -183.542 where: short stacking energy: -69.647 Base-Backbone interact. energy: -1.033 local terms energy: -82.850479 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -279.643833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.643833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.883093 (E_RNA) where: Base-Base interactions energy: -195.228 where: short stacking energy: -71.994 Base-Backbone interact. energy: -0.981 local terms energy: -83.673617 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -267.939834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.939834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.215482 (E_RNA) where: Base-Base interactions energy: -188.704 where: short stacking energy: -77.704 Base-Backbone interact. energy: -1.383 local terms energy: -78.129016 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -266.866708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.866708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.071576 (E_RNA) where: Base-Base interactions energy: -188.729 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.380 local terms energy: -77.963067 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -12.866 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: 34 Temperature: 1.221429 Total energy: -228.876792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.876792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.932169 (E_RNA) where: Base-Base interactions energy: -172.223 where: short stacking energy: -58.999 Base-Backbone interact. energy: 0.972 local terms energy: -62.680580 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -8.445 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -206.964287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.964287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.536957 (E_RNA) where: Base-Base interactions energy: -145.878 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.450 local terms energy: -66.208599 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 5.573 (S_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: -219.719435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.719435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.287388 (E_RNA) where: Base-Base interactions energy: -154.976 where: short stacking energy: -54.929 Base-Backbone interact. energy: -0.156 local terms energy: -67.155500 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 2.568 (S_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: 35 Temperature: 0.900000 Total energy: -284.323325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.323325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.373382 (E_RNA) where: Base-Base interactions energy: -204.664 where: short stacking energy: -75.929 Base-Backbone interact. energy: 1.755 local terms energy: -81.464539 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -299.472337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.472337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.738837 (E_RNA) where: Base-Base interactions energy: -213.358 where: short stacking energy: -76.798 Base-Backbone interact. energy: -1.596 local terms energy: -84.784574 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -17.473 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -272.331091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.331091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.121463 (E_RNA) where: Base-Base interactions energy: -189.300 where: short stacking energy: -77.897 Base-Backbone interact. energy: -0.661 local terms energy: -83.160313 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.790 (S_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: 35 Temperature: 1.092857 Total energy: -287.870327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.227393 (E_RNA) where: Base-Base interactions energy: -210.802 where: short stacking energy: -79.265 Base-Backbone interact. energy: -0.196 local terms energy: -77.229400 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -284.950021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.950021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.553004 (E_RNA) where: Base-Base interactions energy: -204.245 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.672 local terms energy: -82.636015 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -7.015 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -226.256446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.256446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.704928 (E_RNA) where: Base-Base interactions energy: -153.349 where: short stacking energy: -61.576 Base-Backbone interact. energy: -0.385 local terms energy: -75.970561 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 3.448 (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: 7 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -197.730146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.730146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.404700 (E_RNA) where: Base-Base interactions energy: -144.672 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.716 local terms energy: -59.016032 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -233.904203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.904203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.892910 (E_RNA) where: Base-Base interactions energy: -166.537 where: short stacking energy: -59.941 Base-Backbone interact. energy: 0.570 local terms energy: -68.925105 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -305.122726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.122726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.804222 (E_RNA) where: Base-Base interactions energy: -219.084 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.813 local terms energy: -85.907676 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -16.971 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -294.285635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.285635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.285635 (E_RNA) where: Base-Base interactions energy: -211.495 where: short stacking energy: -87.100 Base-Backbone interact. energy: 0.549 local terms energy: -83.339555 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -287.639679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.639679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.718993 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.522 local terms energy: -70.556043 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -244.686912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.686912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.506243 (E_RNA) where: Base-Base interactions energy: -177.463 where: short stacking energy: -72.766 Base-Backbone interact. energy: -0.304 local terms energy: -67.739255 where: bonds (distance) C4'-P energy: -8.721 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -263.877097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.877097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.710530 (E_RNA) where: Base-Base interactions energy: -182.856 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.631 local terms energy: -82.223152 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -220.490135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.490135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.598103 (E_RNA) where: Base-Base interactions energy: -155.744 where: short stacking energy: -63.260 Base-Backbone interact. energy: -0.893 local terms energy: -66.961479 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 3.108 (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: 36 Temperature: 1.285714 Total energy: -237.265995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.265995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.343033 (E_RNA) where: Base-Base interactions energy: -178.744 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.271 local terms energy: -59.327804 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -208.148928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.148928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.576953 (E_RNA) where: Base-Base interactions energy: -151.131 where: short stacking energy: -52.022 Base-Backbone interact. energy: 0.942 local terms energy: -58.388183 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -2.021 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -304.152125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.152125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.016882 (E_RNA) where: Base-Base interactions energy: -218.412 where: short stacking energy: -77.484 Base-Backbone interact. energy: -1.502 local terms energy: -86.102620 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -313.499310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.499310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.499310 (E_RNA) where: Base-Base interactions energy: -228.198 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.782 local terms energy: -84.518546 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -280.850314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.850314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.976400 (E_RNA) where: Base-Base interactions energy: -214.377 where: short stacking energy: -73.341 Base-Backbone interact. energy: 0.837 local terms energy: -67.437087 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -8.432 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: 2 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -273.858697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.858697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.765927 (E_RNA) where: Base-Base interactions energy: -186.141 where: short stacking energy: -79.852 Base-Backbone interact. energy: -0.804 local terms energy: -89.820058 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -234.566944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.566944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.991552 (E_RNA) where: Base-Base interactions energy: -166.660 where: short stacking energy: -65.031 Base-Backbone interact. energy: -1.904 local terms energy: -67.426894 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -239.851858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.851858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.299000 (E_RNA) where: Base-Base interactions energy: -180.514 where: short stacking energy: -58.465 Base-Backbone interact. energy: -0.438 local terms energy: -61.346438 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -7.461 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 2.447 (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: 4 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -191.190566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.190566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.862543 (E_RNA) where: Base-Base interactions energy: -140.035 where: short stacking energy: -63.804 Base-Backbone interact. energy: -0.871 local terms energy: -54.955836 where: bonds (distance) C4'-P energy: -2.015 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 4.672 (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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -225.161573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.489138 (E_RNA) where: Base-Base interactions energy: -167.564 where: short stacking energy: -68.064 Base-Backbone interact. energy: -0.468 local terms energy: -57.456870 where: bonds (distance) C4'-P energy: -3.900 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -322.200244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.200244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.321627 (E_RNA) where: Base-Base interactions energy: -228.886 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.569 local terms energy: -92.866715 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -292.688534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.688534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.208522 (E_RNA) where: Base-Base interactions energy: -212.522 where: short stacking energy: -78.884 Base-Backbone interact. energy: 1.099 local terms energy: -81.785405 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -289.903359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.903359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.504742 (E_RNA) where: Base-Base interactions energy: -213.570 where: short stacking energy: -84.814 Base-Backbone interact. energy: -0.244 local terms energy: -80.690359 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -19.418 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -267.313740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.313740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.419576 (E_RNA) where: Base-Base interactions energy: -191.843 where: short stacking energy: -70.685 Base-Backbone interact. energy: 0.379 local terms energy: -75.955523 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -13.254 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: 1 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -257.762603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.762603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.044599 (E_RNA) where: Base-Base interactions energy: -188.599 where: short stacking energy: -62.067 Base-Backbone interact. energy: 0.508 local terms energy: -70.953760 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 1.282 (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: 38 Temperature: 1.221429 Total energy: -229.554317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.554317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.765678 (E_RNA) where: Base-Base interactions energy: -156.808 where: short stacking energy: -55.860 Base-Backbone interact. energy: -0.612 local terms energy: -73.346305 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -223.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.795394 (E_RNA) where: Base-Base interactions energy: -160.572 where: short stacking energy: -60.997 Base-Backbone interact. energy: 0.338 local terms energy: -68.562122 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 5.008 (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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -209.201831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.201831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.697880 (E_RNA) where: Base-Base interactions energy: -150.956 where: short stacking energy: -49.947 Base-Backbone interact. energy: -0.356 local terms energy: -58.385490 where: bonds (distance) C4'-P energy: -7.788 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -1.554 tors. eta vs tors. theta energy: -11.297 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: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -331.781857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.781857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.850783 (E_RNA) where: Base-Base interactions energy: -242.847 where: short stacking energy: -93.360 Base-Backbone interact. energy: -0.560 local terms energy: -88.444405 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -300.920028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.920028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.667635 (E_RNA) where: Base-Base interactions energy: -205.917 where: short stacking energy: -79.045 Base-Backbone interact. energy: -0.071 local terms energy: -96.679112 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -287.441401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.441401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.148005 (E_RNA) where: Base-Base interactions energy: -203.382 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.372 local terms energy: -84.394054 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -266.162486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.162486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.353922 (E_RNA) where: Base-Base interactions energy: -186.361 where: short stacking energy: -63.792 Base-Backbone interact. energy: 1.435 local terms energy: -81.428140 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -253.163285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.163285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.974896 (E_RNA) where: Base-Base interactions energy: -177.053 where: short stacking energy: -61.123 Base-Backbone interact. energy: -0.932 local terms energy: -75.989599 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -219.217192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.217192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.046074 (E_RNA) where: Base-Base interactions energy: -156.206 where: short stacking energy: -61.584 Base-Backbone interact. energy: -0.857 local terms energy: -67.982529 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -232.232628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.232628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.405982 (E_RNA) where: Base-Base interactions energy: -160.447 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.275 local terms energy: -73.683589 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -232.166649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.166649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.219527 (E_RNA) where: Base-Base interactions energy: -163.074 where: short stacking energy: -60.093 Base-Backbone interact. energy: 2.764 local terms energy: -71.909759 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -14.564 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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -315.071235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.071235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.071753 (E_RNA) where: Base-Base interactions energy: -224.523 where: short stacking energy: -88.485 Base-Backbone interact. energy: -0.394 local terms energy: -92.154648 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -21.860 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -314.894376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.894376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.024063 (E_RNA) where: Base-Base interactions energy: -227.177 where: short stacking energy: -84.139 Base-Backbone interact. energy: -1.252 local terms energy: -86.594596 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -274.214139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.214139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.715504 (E_RNA) where: Base-Base interactions energy: -192.591 where: short stacking energy: -69.055 Base-Backbone interact. energy: 1.119 local terms energy: -83.243757 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -290.451516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.451516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.473116 (E_RNA) where: Base-Base interactions energy: -211.701 where: short stacking energy: -80.861 Base-Backbone interact. energy: -0.389 local terms energy: -78.383220 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -245.353375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.353375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.648616 (E_RNA) where: Base-Base interactions energy: -175.390 where: short stacking energy: -62.188 Base-Backbone interact. energy: -0.203 local terms energy: -72.054864 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -216.808875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.808875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.584499 (E_RNA) where: Base-Base interactions energy: -150.875 where: short stacking energy: -65.540 Base-Backbone interact. energy: -0.561 local terms energy: -70.147742 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 4.776 (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: 40 Temperature: 1.285714 Total energy: -227.810462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.810462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.904986 (E_RNA) where: Base-Base interactions energy: -156.584 where: short stacking energy: -53.055 Base-Backbone interact. energy: -0.266 local terms energy: -71.055723 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -208.080740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.080740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.314540 (E_RNA) where: Base-Base interactions energy: -142.172 where: short stacking energy: -55.773 Base-Backbone interact. energy: -0.981 local terms energy: -73.160966 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 8.234 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -309.156820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.156820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.923855 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -89.955 Base-Backbone interact. energy: -0.608 local terms energy: -84.776563 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -310.639935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.639935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.726530 (E_RNA) where: Base-Base interactions energy: -227.875 where: short stacking energy: -86.407 Base-Backbone interact. energy: -0.585 local terms energy: -82.267390 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -292.808692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.808692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.203109 (E_RNA) where: Base-Base interactions energy: -213.508 where: short stacking energy: -76.833 Base-Backbone interact. energy: 0.245 local terms energy: -79.939589 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -264.994199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.994199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.979413 (E_RNA) where: Base-Base interactions energy: -189.136 where: short stacking energy: -74.583 Base-Backbone interact. energy: -0.308 local terms energy: -77.535955 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -279.042514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.042514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.620975 (E_RNA) where: Base-Base interactions energy: -207.577 where: short stacking energy: -71.565 Base-Backbone interact. energy: -0.330 local terms energy: -71.713996 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -14.717 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: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -208.567896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.567896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.211892 (E_RNA) where: Base-Base interactions energy: -143.270 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.686 local terms energy: -68.255785 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -211.787953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.787953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.170679 (E_RNA) where: Base-Base interactions energy: -164.237 where: short stacking energy: -59.612 Base-Backbone interact. energy: 0.596 local terms energy: -48.529932 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -0.936 tors. eta vs tors. theta energy: -8.029 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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -196.795269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.795269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.567902 (E_RNA) where: Base-Base interactions energy: -149.868 where: short stacking energy: -52.342 Base-Backbone interact. energy: -0.697 local terms energy: -52.002365 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -313.778256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.778256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.145272 (E_RNA) where: Base-Base interactions energy: -224.094 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.642 local terms energy: -91.409940 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -314.484186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.484186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.556411 (E_RNA) where: Base-Base interactions energy: -218.143 where: short stacking energy: -79.591 Base-Backbone interact. energy: -1.516 local terms energy: -94.897373 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -274.933008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.933008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.013989 (E_RNA) where: Base-Base interactions energy: -196.061 where: short stacking energy: -69.379 Base-Backbone interact. energy: -0.204 local terms energy: -78.748863 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -260.344128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.344128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.423090 (E_RNA) where: Base-Base interactions energy: -193.221 where: short stacking energy: -64.832 Base-Backbone interact. energy: 0.863 local terms energy: -69.065292 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -10.626 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: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -283.375493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.375493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.647780 (E_RNA) where: Base-Base interactions energy: -208.285 where: short stacking energy: -82.289 Base-Backbone interact. energy: -1.418 local terms energy: -73.945676 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -18.191 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: 4 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -193.288321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.288321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.786723 (E_RNA) where: Base-Base interactions energy: -137.019 where: short stacking energy: -52.133 Base-Backbone interact. energy: -0.352 local terms energy: -59.415539 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -214.377399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.377399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.196759 (E_RNA) where: Base-Base interactions energy: -159.774 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.465 local terms energy: -54.958553 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -226.287735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.287735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.555887 (E_RNA) where: Base-Base interactions energy: -162.947 where: short stacking energy: -60.809 Base-Backbone interact. energy: -0.887 local terms energy: -62.722034 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -13.688 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -325.174982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.174982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.568244 (E_RNA) where: Base-Base interactions energy: -232.082 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.556 local terms energy: -94.930216 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -310.028915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.167977 (E_RNA) where: Base-Base interactions energy: -216.723 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.576 local terms energy: -92.868455 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -276.459816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.459816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.650688 (E_RNA) where: Base-Base interactions energy: -199.893 where: short stacking energy: -74.268 Base-Backbone interact. energy: 0.677 local terms energy: -77.435097 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -14.432 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: 5 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -285.173671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.173671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.269240 (E_RNA) where: Base-Base interactions energy: -201.694 where: short stacking energy: -73.514 Base-Backbone interact. energy: -1.250 local terms energy: -82.325272 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -262.388199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.388199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.425912 (E_RNA) where: Base-Base interactions energy: -194.778 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.599 local terms energy: -68.048667 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -231.905335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.905335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.896690 (E_RNA) where: Base-Base interactions energy: -162.635 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.883 local terms energy: -69.378543 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -185.225596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.225596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.156826 (E_RNA) where: Base-Base interactions energy: -137.737 where: short stacking energy: -51.888 Base-Backbone interact. energy: -0.519 local terms energy: -58.900430 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 11.931 (S_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: 43 Temperature: 1.350000 Total energy: -222.196706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.196706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.402747 (E_RNA) where: Base-Base interactions energy: -154.383 where: short stacking energy: -53.980 Base-Backbone interact. energy: -1.787 local terms energy: -66.232248 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -320.349262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.349262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.356301 (E_RNA) where: Base-Base interactions energy: -222.641 where: short stacking energy: -85.206 Base-Backbone interact. energy: -1.166 local terms energy: -96.549135 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -19.759 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: 2 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -313.028343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.028343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.224882 (E_RNA) where: Base-Base interactions energy: -221.560 where: short stacking energy: -88.520 Base-Backbone interact. energy: -1.094 local terms energy: -92.570869 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -278.483272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.483272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.853379 (E_RNA) where: Base-Base interactions energy: -205.358 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.893 local terms energy: -72.601989 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -18.160 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -276.265855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.265855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.457620 (E_RNA) where: Base-Base interactions energy: -201.173 where: short stacking energy: -74.359 Base-Backbone interact. energy: 0.857 local terms energy: -76.141616 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -12.932 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: 1 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -258.021479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.021479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.409029 (E_RNA) where: Base-Base interactions energy: -191.952 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.236 local terms energy: -67.221378 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -242.284050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.284050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.493737 (E_RNA) where: Base-Base interactions energy: -172.115 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.347 local terms energy: -70.032047 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -6.248 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: 7 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -228.402255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.402255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.661819 (E_RNA) where: Base-Base interactions energy: -166.631 where: short stacking energy: -61.559 Base-Backbone interact. energy: -1.783 local terms energy: -60.248333 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -166.892667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.892667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.413491 (E_RNA) where: Base-Base interactions energy: -114.584 where: short stacking energy: -49.244 Base-Backbone interact. energy: -1.296 local terms energy: -63.533625 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 12.521 (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: 45 Temperature: 0.900000 Total energy: -308.397384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.397384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.516356 (E_RNA) where: Base-Base interactions energy: -219.806 where: short stacking energy: -86.195 Base-Backbone interact. energy: -1.132 local terms energy: -87.578885 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -18.635 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: 2 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -306.780391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.780391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.119320 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -88.360 Base-Backbone interact. energy: 0.633 local terms energy: -88.565613 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -288.687069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.687069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.901000 (E_RNA) where: Base-Base interactions energy: -200.487 where: short stacking energy: -74.576 Base-Backbone interact. energy: -1.302 local terms energy: -87.112225 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -249.932940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.932940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.991634 (E_RNA) where: Base-Base interactions energy: -180.685 where: short stacking energy: -61.685 Base-Backbone interact. energy: 2.244 local terms energy: -71.550691 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -253.086631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.297784 (E_RNA) where: Base-Base interactions energy: -187.122 where: short stacking energy: -56.356 Base-Backbone interact. energy: -0.528 local terms energy: -68.648245 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -229.388457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.388457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.554956 (E_RNA) where: Base-Base interactions energy: -165.486 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.547 local terms energy: -63.522238 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -230.351687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.351687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.587951 (E_RNA) where: Base-Base interactions energy: -170.963 where: short stacking energy: -61.694 Base-Backbone interact. energy: 2.480 local terms energy: -62.104147 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -6.233 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -11.764 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: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -181.071382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.071382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.178835 (E_RNA) where: Base-Base interactions energy: -132.877 where: short stacking energy: -52.168 Base-Backbone interact. energy: -0.568 local terms energy: -52.734154 where: bonds (distance) C4'-P energy: -9.600 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 5.107 (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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -307.903396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.903396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.363622 (E_RNA) where: Base-Base interactions energy: -213.083 where: short stacking energy: -85.071 Base-Backbone interact. energy: -1.241 local terms energy: -96.039783 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -326.879151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.879151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.021611 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -80.261 Base-Backbone interact. energy: -0.518 local terms energy: -91.919799 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -260.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.564846 (E_RNA) where: Base-Base interactions energy: -185.597 where: short stacking energy: -69.015 Base-Backbone interact. energy: 1.939 local terms energy: -76.906236 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -9.744 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: 46 Temperature: 1.092857 Total energy: -280.262637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.262637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.602964 (E_RNA) where: Base-Base interactions energy: -202.997 where: short stacking energy: -74.400 Base-Backbone interact. energy: -2.059 local terms energy: -75.546645 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -17.014 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: 7 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -246.782045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.782045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.001168 (E_RNA) where: Base-Base interactions energy: -177.154 where: short stacking energy: -73.278 Base-Backbone interact. energy: 0.674 local terms energy: -70.521930 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -12.507 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: 1 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -255.344475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.344475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.746943 (E_RNA) where: Base-Base interactions energy: -190.975 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.408 local terms energy: -65.364757 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -8.456 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: 3 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -238.753022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.753022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.451882 (E_RNA) where: Base-Base interactions energy: -158.722 where: short stacking energy: -61.581 Base-Backbone interact. energy: -0.769 local terms energy: -79.961182 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -191.462542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.462542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.476768 (E_RNA) where: Base-Base interactions energy: -143.880 where: short stacking energy: -56.867 Base-Backbone interact. energy: -1.236 local terms energy: -49.360187 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -311.930447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.930447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.242227 (E_RNA) where: Base-Base interactions energy: -221.398 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.970 local terms energy: -92.874748 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 3.312 (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: 47 Temperature: 0.964286 Total energy: -313.260166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.260166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.357928 (E_RNA) where: Base-Base interactions energy: -226.391 where: short stacking energy: -85.114 Base-Backbone interact. energy: 0.158 local terms energy: -87.125071 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -269.820633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.820633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.978274 (E_RNA) where: Base-Base interactions energy: -194.737 where: short stacking energy: -67.785 Base-Backbone interact. energy: 0.421 local terms energy: -75.662709 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -288.598199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.598199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.802570 (E_RNA) where: Base-Base interactions energy: -217.080 where: short stacking energy: -81.398 Base-Backbone interact. energy: -0.297 local terms energy: -71.425947 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -0.495 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -224.432553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.432553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.955580 (E_RNA) where: Base-Base interactions energy: -156.154 where: short stacking energy: -55.376 Base-Backbone interact. energy: -0.431 local terms energy: -69.370647 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -12.853 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -250.263179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.263179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.219415 (E_RNA) where: Base-Base interactions energy: -174.371 where: short stacking energy: -69.853 Base-Backbone interact. energy: -0.357 local terms energy: -76.491353 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -14.935 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: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -250.183082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.183082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.701565 (E_RNA) where: Base-Base interactions energy: -183.074 where: short stacking energy: -61.899 Base-Backbone interact. energy: -1.026 local terms energy: -67.601925 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 1.518 (S_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: 47 Temperature: 1.350000 Total energy: -235.750755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.750755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.178354 (E_RNA) where: Base-Base interactions energy: -172.512 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.358 local terms energy: -64.307732 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -10.922 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -9.180 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: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -332.888586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.888586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.971567 (E_RNA) where: Base-Base interactions energy: -238.016 where: short stacking energy: -93.944 Base-Backbone interact. energy: 0.419 local terms energy: -95.374762 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -24.219 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: 48 Temperature: 0.964286 Total energy: -308.425927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.425927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.885035 (E_RNA) where: Base-Base interactions energy: -218.210 where: short stacking energy: -91.853 Base-Backbone interact. energy: -1.409 local terms energy: -89.265286 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -22.094 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: 5 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -300.500953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.500953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.551518 (E_RNA) where: Base-Base interactions energy: -211.166 where: short stacking energy: -80.266 Base-Backbone interact. energy: -0.332 local terms energy: -89.052987 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.884 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: 48 Temperature: 1.092857 Total energy: -280.663466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.663466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.827559 (E_RNA) where: Base-Base interactions energy: -197.203 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.573 local terms energy: -83.051743 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -238.354492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.354492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.520018 (E_RNA) where: Base-Base interactions energy: -169.681 where: short stacking energy: -66.607 Base-Backbone interact. energy: 1.729 local terms energy: -71.567658 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -222.076268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.076268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.344660 (E_RNA) where: Base-Base interactions energy: -157.021 where: short stacking energy: -55.488 Base-Backbone interact. energy: -1.309 local terms energy: -68.014531 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -236.882912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.882912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.281608 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -61.024 Base-Backbone interact. energy: 0.063 local terms energy: -73.799450 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -222.812961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.812961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.368862 (E_RNA) where: Base-Base interactions energy: -149.488 where: short stacking energy: -52.128 Base-Backbone interact. energy: 1.393 local terms energy: -77.274050 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -15.682 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: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -333.425014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.425014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.572749 (E_RNA) where: Base-Base interactions energy: -232.528 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.652 local terms energy: -100.393574 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -299.598919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.598919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.450516 (E_RNA) where: Base-Base interactions energy: -214.489 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.775 local terms energy: -85.187010 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -290.033634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.033634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.103058 (E_RNA) where: Base-Base interactions energy: -204.003 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.525 local terms energy: -85.575322 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -19.745 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: 49 Temperature: 1.092857 Total energy: -273.866460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.866460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.902229 (E_RNA) where: Base-Base interactions energy: -191.658 where: short stacking energy: -71.023 Base-Backbone interact. energy: 0.154 local terms energy: -82.398345 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -242.166484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.166484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.980683 (E_RNA) where: Base-Base interactions energy: -172.760 where: short stacking energy: -64.501 Base-Backbone interact. energy: -0.768 local terms energy: -69.453319 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -222.613958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.613958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.566829 (E_RNA) where: Base-Base interactions energy: -168.280 where: short stacking energy: -56.760 Base-Backbone interact. energy: -0.300 local terms energy: -56.986686 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -8.031 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -213.453608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.453608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.824487 (E_RNA) where: Base-Base interactions energy: -158.811 where: short stacking energy: -58.612 Base-Backbone interact. energy: 0.273 local terms energy: -60.286462 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 5.371 (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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -206.557959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.557959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.229885 (E_RNA) where: Base-Base interactions energy: -143.734 where: short stacking energy: -57.805 Base-Backbone interact. energy: 1.274 local terms energy: -68.769435 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 4.672 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -311.874949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.874949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.724020 (E_RNA) where: Base-Base interactions energy: -231.922 where: short stacking energy: -93.357 Base-Backbone interact. energy: 0.449 local terms energy: -81.251194 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. 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: -326.256959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.256959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.323563 (E_RNA) where: Base-Base interactions energy: -227.950 where: short stacking energy: -94.766 Base-Backbone interact. energy: -0.637 local terms energy: -97.736138 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -26.669 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: 50 Temperature: 1.028571 Total energy: -278.681213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.681213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.716437 (E_RNA) where: Base-Base interactions energy: -198.530 where: short stacking energy: -70.405 Base-Backbone interact. energy: -0.277 local terms energy: -79.909573 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -290.818172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.818172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.094068 (E_RNA) where: Base-Base interactions energy: -204.067 where: short stacking energy: -79.411 Base-Backbone interact. energy: 0.008 local terms energy: -87.035745 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -260.616386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.616386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.636440 (E_RNA) where: Base-Base interactions energy: -181.356 where: short stacking energy: -69.633 Base-Backbone interact. energy: -1.583 local terms energy: -77.697058 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -215.874393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.874393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.660473 (E_RNA) where: Base-Base interactions energy: -163.827 where: short stacking energy: -58.614 Base-Backbone interact. energy: -1.012 local terms energy: -54.821551 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -206.351643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.351643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.831563 (E_RNA) where: Base-Base interactions energy: -146.072 where: short stacking energy: -53.580 Base-Backbone interact. energy: 0.149 local terms energy: -62.908450 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -8.585 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -204.438305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.438305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.195429 (E_RNA) where: Base-Base interactions energy: -134.069 where: short stacking energy: -45.854 Base-Backbone interact. energy: 0.534 local terms energy: -73.660520 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -10.546 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -312.860592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.860592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.391105 (E_RNA) where: Base-Base interactions energy: -227.791 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.347 local terms energy: -85.253510 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -316.885166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.885166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.029035 (E_RNA) where: Base-Base interactions energy: -223.905 where: short stacking energy: -90.566 Base-Backbone interact. energy: -0.762 local terms energy: -92.362197 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -22.398 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: 6 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -282.555506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.555506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.638231 (E_RNA) where: Base-Base interactions energy: -199.482 where: short stacking energy: -68.868 Base-Backbone interact. energy: -1.974 local terms energy: -81.181861 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -11.712 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: 5 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -289.041617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.041617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.041617 (E_RNA) where: Base-Base interactions energy: -205.419 where: short stacking energy: -73.320 Base-Backbone interact. energy: -0.803 local terms energy: -82.819318 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -258.734459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.734459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.265876 (E_RNA) where: Base-Base interactions energy: -180.964 where: short stacking energy: -67.150 Base-Backbone interact. energy: -0.833 local terms energy: -77.468956 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -226.071166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.071166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.007020 (E_RNA) where: Base-Base interactions energy: -162.866 where: short stacking energy: -72.168 Base-Backbone interact. energy: 2.909 local terms energy: -69.049655 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 2.936 (S_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: 51 Temperature: 1.285714 Total energy: -199.462205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.462205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.858692 (E_RNA) where: Base-Base interactions energy: -139.667 where: short stacking energy: -47.174 Base-Backbone interact. energy: -0.782 local terms energy: -65.409559 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -6.554 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -228.292088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.292088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.852134 (E_RNA) where: Base-Base interactions energy: -163.275 where: short stacking energy: -58.135 Base-Backbone interact. energy: -1.916 local terms energy: -63.661342 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -329.366398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.366398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.392194 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.677 local terms energy: -92.637688 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -310.065679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.065679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.448593 (E_RNA) where: Base-Base interactions energy: -220.349 where: short stacking energy: -86.831 Base-Backbone interact. energy: -0.046 local terms energy: -90.053244 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -23.174 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -296.366000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.366000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.379773 (E_RNA) where: Base-Base interactions energy: -212.295 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.457 local terms energy: -83.627828 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -19.060 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: 6 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -282.364788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.364788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.403716 (E_RNA) where: Base-Base interactions energy: -209.272 where: short stacking energy: -79.465 Base-Backbone interact. energy: 3.847 local terms energy: -76.978806 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -13.945 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: 4 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -245.548972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.548972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.416986 (E_RNA) where: Base-Base interactions energy: -166.185 where: short stacking energy: -65.958 Base-Backbone interact. energy: -0.445 local terms energy: -81.787014 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. 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: -238.916597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.916597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.924860 (E_RNA) where: Base-Base interactions energy: -163.791 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.922 local terms energy: -75.211167 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 1.008 (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: 52 Temperature: 1.285714 Total energy: -225.161810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.643117 (E_RNA) where: Base-Base interactions energy: -157.988 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.233 local terms energy: -68.422428 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 1.481 (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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -199.084357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.084357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.575628 (E_RNA) where: Base-Base interactions energy: -143.865 where: short stacking energy: -50.921 Base-Backbone interact. energy: 0.903 local terms energy: -56.613884 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -328.710115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.710115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.728424 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -94.570 Base-Backbone interact. energy: -0.610 local terms energy: -96.605579 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -21.790 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: 53 Temperature: 0.964286 Total energy: -300.513716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.513716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.334907 (E_RNA) where: Base-Base interactions energy: -215.124 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.756 local terms energy: -85.455420 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -304.092202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.092202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.423789 (E_RNA) where: Base-Base interactions energy: -213.554 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.760 local terms energy: -90.109649 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -279.410924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.410924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.410924 (E_RNA) where: Base-Base interactions energy: -199.741 where: short stacking energy: -73.855 Base-Backbone interact. energy: 0.528 local terms energy: -80.197722 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -230.528046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.528046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.549248 (E_RNA) where: Base-Base interactions energy: -159.180 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.528 local terms energy: -74.841364 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -14.940 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -250.553431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.553431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.856882 (E_RNA) where: Base-Base interactions energy: -176.651 where: short stacking energy: -70.633 Base-Backbone interact. energy: -0.811 local terms energy: -73.394947 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -225.003415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.003415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.535001 (E_RNA) where: Base-Base interactions energy: -164.685 where: short stacking energy: -62.369 Base-Backbone interact. energy: 0.567 local terms energy: -62.417246 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -203.573780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.573780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.339878 (E_RNA) where: Base-Base interactions energy: -148.719 where: short stacking energy: -53.328 Base-Backbone interact. energy: 3.806 local terms energy: -60.427166 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -305.862673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.862673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.573479 (E_RNA) where: Base-Base interactions energy: -220.741 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.958 local terms energy: -84.874058 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -325.609226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.609226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.746419 (E_RNA) where: Base-Base interactions energy: -230.885 where: short stacking energy: -90.921 Base-Backbone interact. energy: 0.312 local terms energy: -95.172966 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -21.614 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: 6 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -294.724582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.724582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.809313 (E_RNA) where: Base-Base interactions energy: -216.278 where: short stacking energy: -78.629 Base-Backbone interact. energy: 0.726 local terms energy: -79.258026 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -289.896012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.896012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.246075 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -82.958 Base-Backbone interact. energy: -1.034 local terms energy: -83.435222 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -246.577331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.577331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.578851 (E_RNA) where: Base-Base interactions energy: -175.675 where: short stacking energy: -61.261 Base-Backbone interact. energy: -0.253 local terms energy: -70.650917 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -9.184 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: 4 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -228.797399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.797399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.030688 (E_RNA) where: Base-Base interactions energy: -160.517 where: short stacking energy: -64.701 Base-Backbone interact. energy: -1.482 local terms energy: -69.032457 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 2.233 (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: 3 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -224.187906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.187906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.050025 (E_RNA) where: Base-Base interactions energy: -161.853 where: short stacking energy: -55.806 Base-Backbone interact. energy: -0.408 local terms energy: -65.789460 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -218.983246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.983246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.472090 (E_RNA) where: Base-Base interactions energy: -154.737 where: short stacking energy: -67.214 Base-Backbone interact. energy: -0.584 local terms energy: -67.150953 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 3.489 (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: 55 Temperature: 0.900000 Total energy: -323.495788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.495788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.771910 (E_RNA) where: Base-Base interactions energy: -231.385 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.372 local terms energy: -92.015343 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -295.423689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.423689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.809198 (E_RNA) where: Base-Base interactions energy: -210.344 where: short stacking energy: -80.952 Base-Backbone interact. energy: 1.703 local terms energy: -87.168747 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -309.900588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.900588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.105794 (E_RNA) where: Base-Base interactions energy: -220.327 where: short stacking energy: -78.237 Base-Backbone interact. energy: -0.283 local terms energy: -89.495313 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -265.597184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.597184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.647884 (E_RNA) where: Base-Base interactions energy: -192.606 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.067 local terms energy: -72.974542 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -267.016476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.016476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.198436 (E_RNA) where: Base-Base interactions energy: -193.009 where: short stacking energy: -75.977 Base-Backbone interact. energy: -0.439 local terms energy: -73.749910 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -234.147518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.147518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.691553 (E_RNA) where: Base-Base interactions energy: -159.658 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.486 local terms energy: -74.547615 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -229.368503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.368503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.267986 (E_RNA) where: Base-Base interactions energy: -157.594 where: short stacking energy: -55.355 Base-Backbone interact. energy: -0.308 local terms energy: -74.365568 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 2.899 (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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -225.394085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.394085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.550143 (E_RNA) where: Base-Base interactions energy: -158.307 where: short stacking energy: -51.399 Base-Backbone interact. energy: 0.685 local terms energy: -69.928420 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 2.156 (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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -315.599745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.599745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.647668 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -80.358 Base-Backbone interact. energy: 2.131 local terms energy: -93.053298 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -15.259 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: 2 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -308.488468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.488468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.702692 (E_RNA) where: Base-Base interactions energy: -214.713 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.557 local terms energy: -93.433494 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -314.494429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.494429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.515733 (E_RNA) where: Base-Base interactions energy: -231.319 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.204 local terms energy: -82.993223 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -21.509 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: 56 Temperature: 1.092857 Total energy: -279.612498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.612498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.722718 (E_RNA) where: Base-Base interactions energy: -200.388 where: short stacking energy: -78.316 Base-Backbone interact. energy: 0.012 local terms energy: -79.346668 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -16.897 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: 5 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -285.544043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.544043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.734407 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.270 local terms energy: -79.173676 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -249.883296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.883296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.325731 (E_RNA) where: Base-Base interactions energy: -189.964 where: short stacking energy: -66.890 Base-Backbone interact. energy: 1.120 local terms energy: -61.481833 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -218.631705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.631705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.493783 (E_RNA) where: Base-Base interactions energy: -146.124 where: short stacking energy: -60.702 Base-Backbone interact. energy: 0.084 local terms energy: -76.453490 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -233.555204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.555204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.441260 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -64.407 Base-Backbone interact. energy: -0.427 local terms energy: -73.681365 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -308.886889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.886889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.929969 (E_RNA) where: Base-Base interactions energy: -225.907 where: short stacking energy: -86.636 Base-Backbone interact. energy: 0.206 local terms energy: -83.229656 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -17.229 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -326.587439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.587439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.659234 (E_RNA) where: Base-Base interactions energy: -227.417 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.070 local terms energy: -99.172158 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -296.724249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.724249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.363457 (E_RNA) where: Base-Base interactions energy: -218.514 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.962 local terms energy: -77.888088 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -283.692263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.692263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.909227 (E_RNA) where: Base-Base interactions energy: -213.445 where: short stacking energy: -79.819 Base-Backbone interact. energy: 0.474 local terms energy: -70.938505 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -15.103 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: 7 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -244.998168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.998168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.575122 (E_RNA) where: Base-Base interactions energy: -172.688 where: short stacking energy: -66.692 Base-Backbone interact. energy: -0.748 local terms energy: -72.138729 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -211.515843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.515843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.031966 (E_RNA) where: Base-Base interactions energy: -151.769 where: short stacking energy: -72.230 Base-Backbone interact. energy: -0.301 local terms energy: -61.961611 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -237.270092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.270092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.023518 (E_RNA) where: Base-Base interactions energy: -161.979 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.331 local terms energy: -75.713646 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -10.109 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -234.804178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.804178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.029257 (E_RNA) where: Base-Base interactions energy: -168.123 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.689 local terms energy: -68.217492 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -342.762161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.762161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.843892 (E_RNA) where: Base-Base interactions energy: -241.140 where: short stacking energy: -97.170 Base-Backbone interact. energy: -0.682 local terms energy: -101.022760 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -22.413 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: 6 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -288.003650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.003650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.036157 (E_RNA) where: Base-Base interactions energy: -210.127 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.247 local terms energy: -77.661575 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -9.998 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -299.040304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.040304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.102160 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -76.966 Base-Backbone interact. energy: -0.631 local terms energy: -85.060432 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -283.922560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.922560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.406046 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -77.509 Base-Backbone interact. energy: -0.608 local terms energy: -71.797938 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -248.618493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.618493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.938090 (E_RNA) where: Base-Base interactions energy: -177.868 where: short stacking energy: -75.185 Base-Backbone interact. energy: 0.982 local terms energy: -77.052009 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 5.320 (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: 4 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -232.404868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.404868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.665831 (E_RNA) where: Base-Base interactions energy: -160.352 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.333 local terms energy: -76.980596 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -233.000228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.481088 (E_RNA) where: Base-Base interactions energy: -163.360 where: short stacking energy: -57.143 Base-Backbone interact. energy: 0.540 local terms energy: -70.661028 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -206.450722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.450722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.001780 (E_RNA) where: Base-Base interactions energy: -157.927 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.354 local terms energy: -53.720367 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -0.942 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -346.820517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.820517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.884898 (E_RNA) where: Base-Base interactions energy: -247.062 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.954 local terms energy: -98.868951 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -22.076 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: 59 Temperature: 0.964286 Total energy: -297.551641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.551641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.558941 (E_RNA) where: Base-Base interactions energy: -215.489 where: short stacking energy: -73.546 Base-Backbone interact. energy: 3.321 local terms energy: -85.390405 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -292.836658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.836658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.940597 (E_RNA) where: Base-Base interactions energy: -215.541 where: short stacking energy: -84.717 Base-Backbone interact. energy: -0.225 local terms energy: -77.174660 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -19.035 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: 59 Temperature: 1.092857 Total energy: -249.347219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.347219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.768617 (E_RNA) where: Base-Base interactions energy: -178.560 where: short stacking energy: -68.382 Base-Backbone interact. energy: -0.732 local terms energy: -77.476797 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -11.661 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -253.733335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.733335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.680636 (E_RNA) where: Base-Base interactions energy: -188.090 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.520 local terms energy: -66.070315 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -2.101 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -251.629960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.629960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.935196 (E_RNA) where: Base-Base interactions energy: -177.467 where: short stacking energy: -66.814 Base-Backbone interact. energy: -0.215 local terms energy: -74.253060 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -11.046 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: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -211.874188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.874188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.543951 (E_RNA) where: Base-Base interactions energy: -155.776 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.093 local terms energy: -61.675498 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -165.046758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.046758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.486668 (E_RNA) where: Base-Base interactions energy: -124.198 where: short stacking energy: -38.700 Base-Backbone interact. energy: -1.027 local terms energy: -41.261732 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -6.408 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -331.204973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.204973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.501276 (E_RNA) where: Base-Base interactions energy: -237.203 where: short stacking energy: -91.494 Base-Backbone interact. energy: 1.584 local terms energy: -95.882129 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -21.444 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: 6 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -296.058550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.058550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.120295 (E_RNA) where: Base-Base interactions energy: -219.630 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.131 local terms energy: -76.359582 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -15.424 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: 60 Temperature: 1.028571 Total energy: -302.568280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.568280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.672558 (E_RNA) where: Base-Base interactions energy: -213.261 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.405 local terms energy: -89.006101 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.310 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: 60 Temperature: 1.092857 Total energy: -250.077210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.077210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.822454 (E_RNA) where: Base-Base interactions energy: -170.794 where: short stacking energy: -71.958 Base-Backbone interact. energy: 1.785 local terms energy: -85.813620 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. 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: -244.562076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.562076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.900587 (E_RNA) where: Base-Base interactions energy: -173.527 where: short stacking energy: -62.401 Base-Backbone interact. energy: 0.071 local terms energy: -72.444222 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -254.031042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.031042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.189986 (E_RNA) where: Base-Base interactions energy: -173.926 where: short stacking energy: -69.079 Base-Backbone interact. energy: -1.585 local terms energy: -79.678643 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -224.858712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.858712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.886751 (E_RNA) where: Base-Base interactions energy: -161.792 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.774 local terms energy: -64.320965 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -200.036959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.036959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.237284 (E_RNA) where: Base-Base interactions energy: -146.427 where: short stacking energy: -50.991 Base-Backbone interact. energy: -0.483 local terms energy: -56.327318 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -341.991245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.991245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.033681 (E_RNA) where: Base-Base interactions energy: -243.791 where: short stacking energy: -88.352 Base-Backbone interact. energy: -0.524 local terms energy: -97.718498 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -20.937 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: 5 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -311.835299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.835299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.884972 (E_RNA) where: Base-Base interactions energy: -209.053 where: short stacking energy: -79.622 Base-Backbone interact. energy: -1.479 local terms energy: -101.353120 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -297.847857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.847857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.964430 (E_RNA) where: Base-Base interactions energy: -214.654 where: short stacking energy: -75.657 Base-Backbone interact. energy: 3.995 local terms energy: -87.305894 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -247.378670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.378670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.583976 (E_RNA) where: Base-Base interactions energy: -174.658 where: short stacking energy: -72.713 Base-Backbone interact. energy: -0.266 local terms energy: -72.659891 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -253.671910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.671910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.057276 (E_RNA) where: Base-Base interactions energy: -183.979 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.163 local terms energy: -69.915535 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -233.289572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.289572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.860532 (E_RNA) where: Base-Base interactions energy: -169.037 where: short stacking energy: -68.692 Base-Backbone interact. energy: -1.588 local terms energy: -64.235243 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -251.119326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.119326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.480921 (E_RNA) where: Base-Base interactions energy: -179.315 where: short stacking energy: -69.789 Base-Backbone interact. energy: -1.618 local terms energy: -70.547785 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -191.118924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.118924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.859520 (E_RNA) where: Base-Base interactions energy: -135.977 where: short stacking energy: -63.268 Base-Backbone interact. energy: -1.464 local terms energy: -65.418072 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 11.741 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -328.505189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.505189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552153 (E_RNA) where: Base-Base interactions energy: -233.446 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.741 local terms energy: -94.364442 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -23.009 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: 62 Temperature: 0.964286 Total energy: -313.238119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.238119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.260875 (E_RNA) where: Base-Base interactions energy: -219.075 where: short stacking energy: -89.073 Base-Backbone interact. energy: -0.718 local terms energy: -93.468684 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -19.177 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: 62 Temperature: 1.028571 Total energy: -274.381991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.381991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.821770 (E_RNA) where: Base-Base interactions energy: -197.422 where: short stacking energy: -64.445 Base-Backbone interact. energy: -0.902 local terms energy: -76.497306 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -293.063434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.063434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.219290 (E_RNA) where: Base-Base interactions energy: -206.202 where: short stacking energy: -77.835 Base-Backbone interact. energy: 4.059 local terms energy: -91.076267 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -245.834845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.834845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.715552 (E_RNA) where: Base-Base interactions energy: -172.432 where: short stacking energy: -62.198 Base-Backbone interact. energy: 0.093 local terms energy: -75.376063 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 1.881 (S_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: 62 Temperature: 1.221429 Total energy: -262.960816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.960816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.118322 (E_RNA) where: Base-Base interactions energy: -188.289 where: short stacking energy: -68.963 Base-Backbone interact. energy: 0.536 local terms energy: -75.364921 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -9.556 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: 62 Temperature: 1.285714 Total energy: -254.264373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.264373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.018410 (E_RNA) where: Base-Base interactions energy: -182.376 where: short stacking energy: -70.391 Base-Backbone interact. energy: -1.711 local terms energy: -71.930801 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -196.291222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.291222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.307722 (E_RNA) where: Base-Base interactions energy: -132.657 where: short stacking energy: -46.135 Base-Backbone interact. energy: -0.528 local terms energy: -70.122650 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -330.703542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.703542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.719776 (E_RNA) where: Base-Base interactions energy: -238.413 where: short stacking energy: -96.125 Base-Backbone interact. energy: -1.062 local terms energy: -91.244798 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -311.827634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.827634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.125204 (E_RNA) where: Base-Base interactions energy: -226.164 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.700 local terms energy: -85.261559 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -20.017 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -273.021267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.021267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.204996 (E_RNA) where: Base-Base interactions energy: -199.077 where: short stacking energy: -59.991 Base-Backbone interact. energy: -1.630 local terms energy: -72.497891 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -286.373884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.373884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.488494 (E_RNA) where: Base-Base interactions energy: -205.175 where: short stacking energy: -79.707 Base-Backbone interact. energy: 1.218 local terms energy: -82.531049 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -256.843423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.843423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.903678 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -77.062 Base-Backbone interact. energy: 2.411 local terms energy: -80.355755 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 3.060 (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: 63 Temperature: 1.221429 Total energy: -237.166975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.166975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628301 (E_RNA) where: Base-Base interactions energy: -157.844 where: short stacking energy: -55.917 Base-Backbone interact. energy: -0.441 local terms energy: -80.343220 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -253.601701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.601701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.995279 (E_RNA) where: Base-Base interactions energy: -179.105 where: short stacking energy: -62.256 Base-Backbone interact. energy: -0.721 local terms energy: -74.169089 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -189.367523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.367523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.644678 (E_RNA) where: Base-Base interactions energy: -131.662 where: short stacking energy: -50.306 Base-Backbone interact. energy: -0.493 local terms energy: -63.489705 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 6.277 (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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -333.305402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.305402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.305402 (E_RNA) where: Base-Base interactions energy: -234.938 where: short stacking energy: -98.118 Base-Backbone interact. energy: -0.589 local terms energy: -97.778115 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -311.734035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.734035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.806515 (E_RNA) where: Base-Base interactions energy: -223.681 where: short stacking energy: -90.006 Base-Backbone interact. energy: -0.590 local terms energy: -87.535900 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -294.515376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.515376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.544009 (E_RNA) where: Base-Base interactions energy: -213.589 where: short stacking energy: -83.101 Base-Backbone interact. energy: -1.292 local terms energy: -79.662926 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -11.537 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -15.758 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: 7 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -282.646266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.646266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.820506 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -69.643 Base-Backbone interact. energy: -1.106 local terms energy: -72.454089 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -277.620528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.620528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.308687 (E_RNA) where: Base-Base interactions energy: -194.598 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.681 local terms energy: -84.030374 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -16.716 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -259.875675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.875675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.929734 (E_RNA) where: Base-Base interactions energy: -181.244 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.226 local terms energy: -80.459417 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -254.396079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.396079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.613744 (E_RNA) where: Base-Base interactions energy: -178.932 where: short stacking energy: -62.866 Base-Backbone interact. energy: -0.115 local terms energy: -75.567476 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -169.327835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.327835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.166319 (E_RNA) where: Base-Base interactions energy: -117.633 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.910 local terms energy: -55.623020 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -2.981 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -334.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.037956 (E_RNA) where: Base-Base interactions energy: -248.428 where: short stacking energy: -97.263 Base-Backbone interact. energy: -1.001 local terms energy: -85.608216 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -23.332 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: 6 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -303.422020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.570449 (E_RNA) where: Base-Base interactions energy: -219.325 where: short stacking energy: -78.944 Base-Backbone interact. energy: -1.174 local terms energy: -83.071713 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -14.987 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: 5 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -304.819043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.819043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.971157 (E_RNA) where: Base-Base interactions energy: -222.952 where: short stacking energy: -85.158 Base-Backbone interact. energy: -0.365 local terms energy: -81.654297 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -18.617 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: 7 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -260.850363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.850363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.049051 (E_RNA) where: Base-Base interactions energy: -202.444 where: short stacking energy: -58.808 Base-Backbone interact. energy: -0.139 local terms energy: -58.465237 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -3.258 tors. eta vs tors. theta energy: -9.336 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: 65 Temperature: 1.157143 Total energy: -263.230316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.230316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.780571 (E_RNA) where: Base-Base interactions energy: -184.644 where: short stacking energy: -53.858 Base-Backbone interact. energy: -0.919 local terms energy: -79.217656 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -256.239782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.239782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.369823 (E_RNA) where: Base-Base interactions energy: -181.686 where: short stacking energy: -63.062 Base-Backbone interact. energy: -0.556 local terms energy: -74.128257 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -218.617259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.617259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.681864 (E_RNA) where: Base-Base interactions energy: -158.550 where: short stacking energy: -62.531 Base-Backbone interact. energy: -0.209 local terms energy: -64.922421 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -189.511459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.511459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.433012 (E_RNA) where: Base-Base interactions energy: -132.224 where: short stacking energy: -49.716 Base-Backbone interact. energy: -0.458 local terms energy: -64.751158 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -332.514383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.514383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.518820 (E_RNA) where: Base-Base interactions energy: -243.195 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.541 local terms energy: -88.783394 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -21.310 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: 66 Temperature: 0.964286 Total energy: -311.616608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.616608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.636518 (E_RNA) where: Base-Base interactions energy: -215.128 where: short stacking energy: -85.686 Base-Backbone interact. energy: -0.941 local terms energy: -95.567335 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -16.114 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: 5 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -296.046653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.046653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.600893 (E_RNA) where: Base-Base interactions energy: -212.065 where: short stacking energy: -85.385 Base-Backbone interact. energy: 1.094 local terms energy: -85.629560 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -268.079156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.079156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.136083 (E_RNA) where: Base-Base interactions energy: -192.679 where: short stacking energy: -62.040 Base-Backbone interact. energy: 0.602 local terms energy: -76.058837 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -10.691 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: 66 Temperature: 1.157143 Total energy: -260.149557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.149557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.421508 (E_RNA) where: Base-Base interactions energy: -187.921 where: short stacking energy: -71.880 Base-Backbone interact. energy: -0.980 local terms energy: -71.520299 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -248.580202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.580202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.317015 (E_RNA) where: Base-Base interactions energy: -171.644 where: short stacking energy: -56.035 Base-Backbone interact. energy: 0.997 local terms energy: -79.669703 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -192.510905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.510905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.354052 (E_RNA) where: Base-Base interactions energy: -133.578 where: short stacking energy: -48.763 Base-Backbone interact. energy: -0.310 local terms energy: -61.466249 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 2.843 (S_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: 66 Temperature: 1.350000 Total energy: -211.144010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.144010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.020461 (E_RNA) where: Base-Base interactions energy: -141.883 where: short stacking energy: -58.855 Base-Backbone interact. energy: 0.981 local terms energy: -76.118816 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -326.315010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.315010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.315010 (E_RNA) where: Base-Base interactions energy: -237.205 where: short stacking energy: -84.365 Base-Backbone interact. energy: -1.305 local terms energy: -87.805239 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -301.720042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.720042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.720042 (E_RNA) where: Base-Base interactions energy: -213.998 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.145 local terms energy: -87.577301 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -310.253679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.253679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.304666 (E_RNA) where: Base-Base interactions energy: -222.554 where: short stacking energy: -81.221 Base-Backbone interact. energy: -1.005 local terms energy: -86.745001 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -19.298 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: 1 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -272.431637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.431637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.503024 (E_RNA) where: Base-Base interactions energy: -193.877 where: short stacking energy: -65.930 Base-Backbone interact. energy: -1.071 local terms energy: -77.554984 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -260.116986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.116986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.361873 (E_RNA) where: Base-Base interactions energy: -194.596 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.512 local terms energy: -65.253300 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -9.750 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: 67 Temperature: 1.221429 Total energy: -227.040962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.040962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.266496 (E_RNA) where: Base-Base interactions energy: -150.253 where: short stacking energy: -55.668 Base-Backbone interact. energy: 0.303 local terms energy: -80.316443 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 3.226 (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: 67 Temperature: 1.285714 Total energy: -201.974513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.974513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.477464 (E_RNA) where: Base-Base interactions energy: -136.760 where: short stacking energy: -50.018 Base-Backbone interact. energy: 0.633 local terms energy: -70.350205 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -206.467913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.467913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.899511 (E_RNA) where: Base-Base interactions energy: -143.775 where: short stacking energy: -61.221 Base-Backbone interact. energy: -0.590 local terms energy: -66.534581 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -324.424109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.424109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.730895 (E_RNA) where: Base-Base interactions energy: -226.294 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.845 local terms energy: -97.591855 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -24.808 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: 6 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -297.632070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.632070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.785760 (E_RNA) where: Base-Base interactions energy: -209.352 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.781 local terms energy: -87.652899 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -16.413 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: 1 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -284.256659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.256659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.546264 (E_RNA) where: Base-Base interactions energy: -195.279 where: short stacking energy: -72.232 Base-Backbone interact. energy: -0.640 local terms energy: -88.627953 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -301.808498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.808498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.841188 (E_RNA) where: Base-Base interactions energy: -234.368 where: short stacking energy: -87.536 Base-Backbone interact. energy: -0.692 local terms energy: -66.781065 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -14.250 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -240.075150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.075150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.326383 (E_RNA) where: Base-Base interactions energy: -169.589 where: short stacking energy: -56.310 Base-Backbone interact. energy: -1.007 local terms energy: -73.730848 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 4.251 (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: 68 Temperature: 1.221429 Total energy: -247.771890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.771890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.868794 (E_RNA) where: Base-Base interactions energy: -174.537 where: short stacking energy: -60.192 Base-Backbone interact. energy: -0.983 local terms energy: -73.348353 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -208.114064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.114064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.047515 (E_RNA) where: Base-Base interactions energy: -140.887 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.687 local terms energy: -70.473315 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -202.843758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.843758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.266127 (E_RNA) where: Base-Base interactions energy: -147.282 where: short stacking energy: -54.812 Base-Backbone interact. energy: -0.968 local terms energy: -59.016120 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -338.158482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.158482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.230563 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -101.377 Base-Backbone interact. energy: 0.397 local terms energy: -99.156367 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -22.750 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: 1 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -301.746375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.746375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.746375 (E_RNA) where: Base-Base interactions energy: -214.605 where: short stacking energy: -77.655 Base-Backbone interact. energy: -0.346 local terms energy: -86.794611 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -299.949862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.949862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.949862 (E_RNA) where: Base-Base interactions energy: -213.263 where: short stacking energy: -76.312 Base-Backbone interact. energy: 0.684 local terms energy: -87.370955 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -268.956328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.956328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.190171 (E_RNA) where: Base-Base interactions energy: -193.750 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.397 local terms energy: -75.042748 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -299.740397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.740397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.816047 (E_RNA) where: Base-Base interactions energy: -219.825 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.069 local terms energy: -79.921919 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -16.895 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: 69 Temperature: 1.221429 Total energy: -231.277905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.277905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.827731 (E_RNA) where: Base-Base interactions energy: -153.155 where: short stacking energy: -57.184 Base-Backbone interact. energy: 2.347 local terms energy: -83.019153 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -208.873233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.873233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.451118 (E_RNA) where: Base-Base interactions energy: -141.098 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.803 local terms energy: -68.549522 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -194.495948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.495948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.651034 (E_RNA) where: Base-Base interactions energy: -135.916 where: short stacking energy: -55.541 Base-Backbone interact. energy: -0.503 local terms energy: -63.232136 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -342.222975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.222975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.365873 (E_RNA) where: Base-Base interactions energy: -241.121 where: short stacking energy: -95.998 Base-Backbone interact. energy: 0.269 local terms energy: -101.513689 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -291.820565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.820565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.136175 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -76.940 Base-Backbone interact. energy: 0.034 local terms energy: -77.202891 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -289.902263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.068266 (E_RNA) where: Base-Base interactions energy: -208.096 where: short stacking energy: -77.388 Base-Backbone interact. energy: -0.774 local terms energy: -81.198024 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -16.574 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: 7 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -269.316321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.316321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.449300 (E_RNA) where: Base-Base interactions energy: -186.044 where: short stacking energy: -62.125 Base-Backbone interact. energy: 0.483 local terms energy: -83.887602 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -226.082248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.082248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.496732 (E_RNA) where: Base-Base interactions energy: -161.707 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.314 local terms energy: -65.475754 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -3.072 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -273.333105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.333105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.173733 (E_RNA) where: Base-Base interactions energy: -195.607 where: short stacking energy: -80.835 Base-Backbone interact. energy: -0.732 local terms energy: -77.834123 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -204.987227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.987227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.726249 (E_RNA) where: Base-Base interactions energy: -146.485 where: short stacking energy: -47.001 Base-Backbone interact. energy: -0.136 local terms energy: -63.104922 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -6.150 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 4.739 (S_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: -198.823251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.823251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.726569 (E_RNA) where: Base-Base interactions energy: -134.666 where: short stacking energy: -45.594 Base-Backbone interact. energy: -0.257 local terms energy: -70.803778 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -335.089338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.089338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112208 (E_RNA) where: Base-Base interactions energy: -243.109 where: short stacking energy: -101.691 Base-Backbone interact. energy: -1.270 local terms energy: -90.733032 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -296.225454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.225454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.368017 (E_RNA) where: Base-Base interactions energy: -204.881 where: short stacking energy: -79.545 Base-Backbone interact. energy: -1.110 local terms energy: -90.377736 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -11.521 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: 71 Temperature: 1.028571 Total energy: -295.256314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.256314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.622996 (E_RNA) where: Base-Base interactions energy: -203.168 where: short stacking energy: -79.253 Base-Backbone interact. energy: -0.443 local terms energy: -92.011664 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -20.084 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -250.692874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.692874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.321722 (E_RNA) where: Base-Base interactions energy: -178.716 where: short stacking energy: -59.955 Base-Backbone interact. energy: -1.011 local terms energy: -71.594176 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -232.105427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.105427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.561793 (E_RNA) where: Base-Base interactions energy: -150.182 where: short stacking energy: -46.638 Base-Backbone interact. energy: -1.262 local terms energy: -81.118405 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -282.133728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.133728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.355794 (E_RNA) where: Base-Base interactions energy: -198.599 where: short stacking energy: -79.197 Base-Backbone interact. energy: -0.332 local terms energy: -83.424505 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -198.405615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.405615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.240448 (E_RNA) where: Base-Base interactions energy: -129.994 where: short stacking energy: -54.985 Base-Backbone interact. energy: -0.610 local terms energy: -75.636985 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -201.917296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.917296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.662259 (E_RNA) where: Base-Base interactions energy: -148.477 where: short stacking energy: -58.032 Base-Backbone interact. energy: -0.118 local terms energy: -56.066784 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 2.745 (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: 72 Temperature: 0.900000 Total energy: -342.172411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.172411 (E_RNA) where: Base-Base interactions energy: -241.400 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.646 local terms energy: -100.125823 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -292.033150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.033150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.241581 (E_RNA) where: Base-Base interactions energy: -204.319 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.171 local terms energy: -87.751945 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -14.593 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: 72 Temperature: 1.028571 Total energy: -293.816326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.816326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.060958 (E_RNA) where: Base-Base interactions energy: -206.059 where: short stacking energy: -81.362 Base-Backbone interact. energy: 0.874 local terms energy: -88.875882 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -261.159171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.159171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.391691 (E_RNA) where: Base-Base interactions energy: -186.468 where: short stacking energy: -72.402 Base-Backbone interact. energy: -0.300 local terms energy: -74.623271 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -279.321741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.321741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.445697 (E_RNA) where: Base-Base interactions energy: -202.845 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.197 local terms energy: -76.403789 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -16.372 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: 2 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -207.595098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.595098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.117849 (E_RNA) where: Base-Base interactions energy: -153.634 where: short stacking energy: -60.108 Base-Backbone interact. energy: -1.229 local terms energy: -55.255040 where: bonds (distance) C4'-P energy: -5.198 bonds (distance) P-C4' energy: -8.728 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. 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: -193.989888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.989888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.318470 (E_RNA) where: Base-Base interactions energy: -142.986 where: short stacking energy: -59.135 Base-Backbone interact. energy: -0.362 local terms energy: -59.970890 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -201.501372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.501372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.508716 (E_RNA) where: Base-Base interactions energy: -134.420 where: short stacking energy: -54.094 Base-Backbone interact. energy: -1.256 local terms energy: -71.833118 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -335.376549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.376549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.476900 (E_RNA) where: Base-Base interactions energy: -236.213 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.851 local terms energy: -98.412642 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -294.408665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.408665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.469681 (E_RNA) where: Base-Base interactions energy: -210.763 where: short stacking energy: -76.610 Base-Backbone interact. energy: 0.796 local terms energy: -84.503571 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -14.241 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: 73 Temperature: 1.028571 Total energy: -284.007314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.007314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.012443 (E_RNA) where: Base-Base interactions energy: -204.020 where: short stacking energy: -64.066 Base-Backbone interact. energy: -0.342 local terms energy: -79.649846 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -13.420 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: 73 Temperature: 1.092857 Total energy: -295.034912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.034912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.101500 (E_RNA) where: Base-Base interactions energy: -202.722 where: short stacking energy: -72.968 Base-Backbone interact. energy: -0.739 local terms energy: -91.639910 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -247.086401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.086401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.490296 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -65.008 Base-Backbone interact. energy: -0.681 local terms energy: -75.959870 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -232.266160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.266160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.105143 (E_RNA) where: Base-Base interactions energy: -163.764 where: short stacking energy: -65.986 Base-Backbone interact. energy: -0.827 local terms energy: -69.514253 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -15.939 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -203.787353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.037938 (E_RNA) where: Base-Base interactions energy: -142.987 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.133 local terms energy: -63.917682 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 3.251 (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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -212.404128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.404128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.646065 (E_RNA) where: Base-Base interactions energy: -155.603 where: short stacking energy: -60.029 Base-Backbone interact. energy: 1.590 local terms energy: -66.632895 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 8.242 (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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -339.456312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.456312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.601535 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -94.969 Base-Backbone interact. energy: -0.735 local terms energy: -98.318642 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -23.518 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: 6 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -312.823842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.823842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.837115 (E_RNA) where: Base-Base interactions energy: -222.099 where: short stacking energy: -81.625 Base-Backbone interact. energy: 0.247 local terms energy: -90.985797 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -14.673 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: 74 Temperature: 1.028571 Total energy: -301.433921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.433921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.814738 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -85.300 Base-Backbone interact. energy: 0.037 local terms energy: -77.235840 where: bonds (distance) C4'-P energy: -8.256 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -285.208706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.208706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.243842 (E_RNA) where: Base-Base interactions energy: -198.902 where: short stacking energy: -65.709 Base-Backbone interact. energy: -0.728 local terms energy: -85.613822 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -266.730703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.730703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.830366 (E_RNA) where: Base-Base interactions energy: -190.240 where: short stacking energy: -69.447 Base-Backbone interact. energy: -0.896 local terms energy: -75.694675 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -17.794 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: 4 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -226.145848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.145848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.123115 (E_RNA) where: Base-Base interactions energy: -154.527 where: short stacking energy: -53.039 Base-Backbone interact. energy: -0.302 local terms energy: -76.294263 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -226.716541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.716541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.584975 (E_RNA) where: Base-Base interactions energy: -163.862 where: short stacking energy: -51.687 Base-Backbone interact. energy: -0.222 local terms energy: -65.501197 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -193.208105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.208105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.603745 (E_RNA) where: Base-Base interactions energy: -129.616 where: short stacking energy: -57.515 Base-Backbone interact. energy: -1.682 local terms energy: -65.305672 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -9.994 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: 75 Temperature: 0.900000 Total energy: -341.861215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.861215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.883169 (E_RNA) where: Base-Base interactions energy: -243.343 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.695 local terms energy: -97.845575 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -314.982849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.982849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.068615 (E_RNA) where: Base-Base interactions energy: -225.658 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.492 local terms energy: -88.918593 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -301.087896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.087896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.236952 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -86.363 Base-Backbone interact. energy: 1.303 local terms energy: -89.842123 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -16.377 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: 1 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -282.831742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.831742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.983088 (E_RNA) where: Base-Base interactions energy: -206.390 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.096 local terms energy: -76.497171 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -266.997250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.997250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.414971 (E_RNA) where: Base-Base interactions energy: -183.232 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.694 local terms energy: -83.488994 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -237.273281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.273281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.892188 (E_RNA) where: Base-Base interactions energy: -169.553 where: short stacking energy: -58.051 Base-Backbone interact. energy: -1.708 local terms energy: -67.631319 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -232.022579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.022579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.578808 (E_RNA) where: Base-Base interactions energy: -161.471 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.442 local terms energy: -76.665959 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 6.556 (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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -199.233452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.233452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.832950 (E_RNA) where: Base-Base interactions energy: -133.677 where: short stacking energy: -57.202 Base-Backbone interact. energy: 0.293 local terms energy: -69.449351 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -333.985836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.985836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.034255 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.667 local terms energy: -99.992042 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -26.463 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: 76 Temperature: 0.964286 Total energy: -311.582976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.582976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.728582 (E_RNA) where: Base-Base interactions energy: -224.253 where: short stacking energy: -89.114 Base-Backbone interact. energy: -1.183 local terms energy: -86.292127 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -20.253 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: 6 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -303.663286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.663286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.695110 (E_RNA) where: Base-Base interactions energy: -225.852 where: short stacking energy: -85.519 Base-Backbone interact. energy: 1.270 local terms energy: -79.112845 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -274.723505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.723505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.819318 (E_RNA) where: Base-Base interactions energy: -197.242 where: short stacking energy: -74.255 Base-Backbone interact. energy: -0.365 local terms energy: -77.211754 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -241.968141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.968141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.044780 (E_RNA) where: Base-Base interactions energy: -179.732 where: short stacking energy: -67.605 Base-Backbone interact. energy: -0.552 local terms energy: -65.760479 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 4.077 (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: 76 Temperature: 1.221429 Total energy: -248.779036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.779036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.953727 (E_RNA) where: Base-Base interactions energy: -181.785 where: short stacking energy: -72.524 Base-Backbone interact. energy: -0.374 local terms energy: -66.794310 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -15.900 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: 4 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -199.671329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.671329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.450530 (E_RNA) where: Base-Base interactions energy: -143.347 where: short stacking energy: -51.090 Base-Backbone interact. energy: -0.348 local terms energy: -67.755232 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 11.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -196.771505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.771505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.986839 (E_RNA) where: Base-Base interactions energy: -129.210 where: short stacking energy: -50.240 Base-Backbone interact. energy: -1.880 local terms energy: -70.896324 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 5.215 (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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -337.275224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.275224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.314540 (E_RNA) where: Base-Base interactions energy: -239.937 where: short stacking energy: -100.676 Base-Backbone interact. energy: -0.542 local terms energy: -96.835421 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -296.197490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.197490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.251104 (E_RNA) where: Base-Base interactions energy: -214.362 where: short stacking energy: -75.857 Base-Backbone interact. energy: 2.244 local terms energy: -84.133442 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -9.725 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: 77 Temperature: 1.028571 Total energy: -318.346691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.346691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.587078 (E_RNA) where: Base-Base interactions energy: -231.819 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.539 local terms energy: -86.228889 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -20.621 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: 1 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -263.365460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.365460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.578152 (E_RNA) where: Base-Base interactions energy: -190.703 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.951 local terms energy: -71.924067 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -17.403 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: 77 Temperature: 1.157143 Total energy: -244.229244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.229244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.702494 (E_RNA) where: Base-Base interactions energy: -171.000 where: short stacking energy: -62.715 Base-Backbone interact. energy: -0.313 local terms energy: -76.389637 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -258.768962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.768962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.535346 (E_RNA) where: Base-Base interactions energy: -181.380 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.348 local terms energy: -80.807218 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -203.401519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.401519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.300123 (E_RNA) where: Base-Base interactions energy: -146.805 where: short stacking energy: -57.305 Base-Backbone interact. energy: 1.021 local terms energy: -63.516362 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 5.899 (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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -194.106867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.106867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.420060 (E_RNA) where: Base-Base interactions energy: -132.142 where: short stacking energy: -43.431 Base-Backbone interact. energy: -1.371 local terms energy: -62.907346 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -341.198139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.198139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.198139 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.495 local terms energy: -105.531891 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -300.429842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.429842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.462018 (E_RNA) where: Base-Base interactions energy: -216.626 where: short stacking energy: -73.950 Base-Backbone interact. energy: 0.414 local terms energy: -84.250089 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -303.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.922689 (E_RNA) where: Base-Base interactions energy: -219.680 where: short stacking energy: -83.070 Base-Backbone interact. energy: -1.197 local terms energy: -83.045803 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -18.980 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: 78 Temperature: 1.092857 Total energy: -267.270437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.270437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.831889 (E_RNA) where: Base-Base interactions energy: -185.174 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.589 local terms energy: -82.069240 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -18.313 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: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -252.088460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.088460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.397645 (E_RNA) where: Base-Base interactions energy: -178.403 where: short stacking energy: -77.530 Base-Backbone interact. energy: 1.305 local terms energy: -79.299697 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 4.309 (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: 3 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -215.263891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.263891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.672240 (E_RNA) where: Base-Base interactions energy: -154.612 where: short stacking energy: -50.122 Base-Backbone interact. energy: -0.685 local terms energy: -64.374511 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -225.226005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.226005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.731120 (E_RNA) where: Base-Base interactions energy: -154.245 where: short stacking energy: -55.411 Base-Backbone interact. energy: 1.476 local terms energy: -79.961754 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -192.008399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.008399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.605330 (E_RNA) where: Base-Base interactions energy: -125.207 where: short stacking energy: -35.687 Base-Backbone interact. energy: 0.100 local terms energy: -68.497814 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -342.886651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.886651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.892736 (E_RNA) where: Base-Base interactions energy: -236.457 where: short stacking energy: -96.780 Base-Backbone interact. energy: -1.005 local terms energy: -105.431559 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -24.496 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: 79 Temperature: 0.964286 Total energy: -306.684157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.684157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.940619 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -87.325 Base-Backbone interact. energy: -0.844 local terms energy: -84.972533 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -17.974 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: 6 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -294.918895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.918895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.074047 (E_RNA) where: Base-Base interactions energy: -214.871 where: short stacking energy: -78.141 Base-Backbone interact. energy: 0.190 local terms energy: -80.392998 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -17.464 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: 79 Temperature: 1.092857 Total energy: -273.812237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.812237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.437515 (E_RNA) where: Base-Base interactions energy: -183.078 where: short stacking energy: -74.226 Base-Backbone interact. energy: -1.120 local terms energy: -90.239456 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -278.812662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.812662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.122784 (E_RNA) where: Base-Base interactions energy: -202.360 where: short stacking energy: -71.058 Base-Backbone interact. energy: 0.168 local terms energy: -76.931061 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -18.059 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: 4 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -248.052009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.052009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.272053 (E_RNA) where: Base-Base interactions energy: -178.696 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.045 local terms energy: -74.530918 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -224.684764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.684764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.668566 (E_RNA) where: Base-Base interactions energy: -161.590 where: short stacking energy: -49.446 Base-Backbone interact. energy: -0.671 local terms energy: -68.407096 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 5.984 (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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -194.584602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.584602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.561265 (E_RNA) where: Base-Base interactions energy: -124.188 where: short stacking energy: -49.733 Base-Backbone interact. energy: -0.663 local terms energy: -72.709698 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 2.977 (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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -335.018512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.018512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.121879 (E_RNA) where: Base-Base interactions energy: -240.224 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.509 local terms energy: -94.388719 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -315.429143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.429143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.839763 (E_RNA) where: Base-Base interactions energy: -229.101 where: short stacking energy: -89.895 Base-Backbone interact. energy: -1.091 local terms energy: -85.647477 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -20.041 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -281.850817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.850817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.927031 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -73.709 Base-Backbone interact. energy: -1.194 local terms energy: -86.262188 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -281.014045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.014045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.077456 (E_RNA) where: Base-Base interactions energy: -210.934 where: short stacking energy: -72.906 Base-Backbone interact. energy: 0.436 local terms energy: -70.578983 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -13.875 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: 80 Temperature: 1.157143 Total energy: -266.992699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.992699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.090688 (E_RNA) where: Base-Base interactions energy: -197.143 where: short stacking energy: -73.137 Base-Backbone interact. energy: -0.518 local terms energy: -69.429377 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -228.062226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.062226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.421781 (E_RNA) where: Base-Base interactions energy: -168.154 where: short stacking energy: -58.039 Base-Backbone interact. energy: -0.401 local terms energy: -63.865971 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -227.300531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.300531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.305980 (E_RNA) where: Base-Base interactions energy: -152.510 where: short stacking energy: -52.124 Base-Backbone interact. energy: 1.664 local terms energy: -80.460062 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -13.006 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -201.797715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.797715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.213769 (E_RNA) where: Base-Base interactions energy: -129.840 where: short stacking energy: -52.901 Base-Backbone interact. energy: 0.216 local terms energy: -74.589890 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -333.313135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.313135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.340773 (E_RNA) where: Base-Base interactions energy: -242.579 where: short stacking energy: -93.727 Base-Backbone interact. energy: -0.550 local terms energy: -90.211283 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -297.351450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.351450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.471348 (E_RNA) where: Base-Base interactions energy: -205.089 where: short stacking energy: -79.118 Base-Backbone interact. energy: -0.279 local terms energy: -92.103418 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -313.855248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.855248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.873778 (E_RNA) where: Base-Base interactions energy: -233.199 where: short stacking energy: -91.026 Base-Backbone interact. energy: -0.471 local terms energy: -80.204036 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -21.385 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: 81 Temperature: 1.092857 Total energy: -297.429431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.429431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.537946 (E_RNA) where: Base-Base interactions energy: -208.203 where: short stacking energy: -76.258 Base-Backbone interact. energy: -1.378 local terms energy: -87.957243 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -20.761 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: 7 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -290.213456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.213456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.305829 (E_RNA) where: Base-Base interactions energy: -210.599 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.608 local terms energy: -79.098822 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -237.810389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.810389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.568652 (E_RNA) where: Base-Base interactions energy: -158.133 where: short stacking energy: -55.047 Base-Backbone interact. energy: -1.782 local terms energy: -79.654189 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -201.729062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.729062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.012511 (E_RNA) where: Base-Base interactions energy: -142.849 where: short stacking energy: -44.659 Base-Backbone interact. energy: -1.242 local terms energy: -64.922087 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -10.449 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -193.990515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.990515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.893989 (E_RNA) where: Base-Base interactions energy: -136.300 where: short stacking energy: -53.260 Base-Backbone interact. energy: -0.192 local terms energy: -62.402028 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -3.090 tors. eta vs tors. theta energy: -7.103 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: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -332.546958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.546958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.615529 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -93.322 Base-Backbone interact. energy: -1.378 local terms energy: -98.811957 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -302.212584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.212584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.649425 (E_RNA) where: Base-Base interactions energy: -215.628 where: short stacking energy: -79.530 Base-Backbone interact. energy: -1.391 local terms energy: -85.630096 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -312.856316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.856316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.891327 (E_RNA) where: Base-Base interactions energy: -215.909 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.746 local terms energy: -96.235949 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -23.958 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: 82 Temperature: 1.092857 Total energy: -296.038974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.038974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.049866 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -74.550 Base-Backbone interact. energy: -1.397 local terms energy: -86.179391 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -15.964 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: 7 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -265.647830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.647830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.868025 (E_RNA) where: Base-Base interactions energy: -185.720 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.628 local terms energy: -79.520126 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -10.519 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: 3 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -228.292028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.292028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.576740 (E_RNA) where: Base-Base interactions energy: -163.515 where: short stacking energy: -52.535 Base-Backbone interact. energy: -0.388 local terms energy: -72.674318 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 8.285 (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: 82 Temperature: 1.285714 Total energy: -212.741050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.741050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.610096 (E_RNA) where: Base-Base interactions energy: -153.379 where: short stacking energy: -56.708 Base-Backbone interact. energy: -0.095 local terms energy: -62.135461 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -188.176882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.176882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.416810 (E_RNA) where: Base-Base interactions energy: -127.555 where: short stacking energy: -39.728 Base-Backbone interact. energy: 1.882 local terms energy: -63.743948 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 1.240 (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: 83 Temperature: 0.900000 Total energy: -343.537927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.537927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.660331 (E_RNA) where: Base-Base interactions energy: -243.951 where: short stacking energy: -93.289 Base-Backbone interact. energy: -1.369 local terms energy: -98.340261 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -22.907 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: 83 Temperature: 0.964286 Total energy: -321.525236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.525236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.557890 (E_RNA) where: Base-Base interactions energy: -224.183 where: short stacking energy: -86.816 Base-Backbone interact. energy: -0.615 local terms energy: -96.760038 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -293.590132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.590132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.164924 (E_RNA) where: Base-Base interactions energy: -199.635 where: short stacking energy: -77.019 Base-Backbone interact. energy: -1.280 local terms energy: -93.249951 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -269.612059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.612059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.714586 (E_RNA) where: Base-Base interactions energy: -192.404 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.577 local terms energy: -76.734153 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -12.254 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: 6 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -290.051218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.051218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.079521 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.456 local terms energy: -83.363119 where: bonds (distance) C4'-P energy: -10.486 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -16.765 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: 4 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -238.219276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.219276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.198633 (E_RNA) where: Base-Base interactions energy: -172.284 where: short stacking energy: -59.362 Base-Backbone interact. energy: 0.847 local terms energy: -70.761104 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -220.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.187762 (E_RNA) where: Base-Base interactions energy: -156.861 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.615 local terms energy: -68.712028 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -189.154185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.154185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.041081 (E_RNA) where: Base-Base interactions energy: -130.780 where: short stacking energy: -59.331 Base-Backbone interact. energy: 0.188 local terms energy: -68.448604 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -347.598653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.598653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.607876 (E_RNA) where: Base-Base interactions energy: -252.196 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.558 local terms energy: -94.853403 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -318.509670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.509670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.738197 (E_RNA) where: Base-Base interactions energy: -222.152 where: short stacking energy: -89.235 Base-Backbone interact. energy: -1.091 local terms energy: -95.495897 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -23.544 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: 7 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -269.537043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.537043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.258138 (E_RNA) where: Base-Base interactions energy: -187.279 where: short stacking energy: -71.816 Base-Backbone interact. energy: -0.582 local terms energy: -83.397184 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -286.188616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.188616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.499435 (E_RNA) where: Base-Base interactions energy: -209.372 where: short stacking energy: -84.614 Base-Backbone interact. energy: -1.425 local terms energy: -75.702553 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -288.523468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.523468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.600913 (E_RNA) where: Base-Base interactions energy: -200.556 where: short stacking energy: -71.444 Base-Backbone interact. energy: 0.504 local terms energy: -88.548794 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -17.496 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: 84 Temperature: 1.221429 Total energy: -237.056078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.056078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.396541 (E_RNA) where: Base-Base interactions energy: -170.641 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.132 local terms energy: -70.623018 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -215.003472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.003472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.620548 (E_RNA) where: Base-Base interactions energy: -146.500 where: short stacking energy: -63.055 Base-Backbone interact. energy: -1.212 local terms energy: -72.908409 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -225.960604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.960604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.317634 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -65.192 Base-Backbone interact. energy: 0.432 local terms energy: -75.615326 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 4.357 (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: 85 Temperature: 0.900000 Total energy: -344.316104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.316104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.397098 (E_RNA) where: Base-Base interactions energy: -241.712 where: short stacking energy: -92.553 Base-Backbone interact. energy: -1.545 local terms energy: -101.140231 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -323.448554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.448554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.552040 (E_RNA) where: Base-Base interactions energy: -228.148 where: short stacking energy: -91.371 Base-Backbone interact. energy: -1.103 local terms energy: -94.300448 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -254.652961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.652961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.311980 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -72.813 Base-Backbone interact. energy: 0.305 local terms energy: -73.132013 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -16.496 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: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -290.799388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.799388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.844571 (E_RNA) where: Base-Base interactions energy: -214.860 where: short stacking energy: -79.799 Base-Backbone interact. energy: 1.495 local terms energy: -77.479343 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -270.961251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.961251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.256767 (E_RNA) where: Base-Base interactions energy: -202.412 where: short stacking energy: -68.641 Base-Backbone interact. energy: -0.444 local terms energy: -68.400986 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -222.007804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.007804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.765852 (E_RNA) where: Base-Base interactions energy: -162.556 where: short stacking energy: -60.199 Base-Backbone interact. energy: -0.333 local terms energy: -61.876542 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -247.587643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.587643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.976119 (E_RNA) where: Base-Base interactions energy: -171.992 where: short stacking energy: -61.802 Base-Backbone interact. energy: -1.197 local terms energy: -77.786698 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -225.209162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.209162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.811119 (E_RNA) where: Base-Base interactions energy: -151.989 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.588 local terms energy: -75.234450 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -339.819437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.819437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.871467 (E_RNA) where: Base-Base interactions energy: -243.527 where: short stacking energy: -90.539 Base-Backbone interact. energy: -1.191 local terms energy: -95.154059 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -320.071153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.071153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.135707 (E_RNA) where: Base-Base interactions energy: -235.115 where: short stacking energy: -92.533 Base-Backbone interact. energy: -0.144 local terms energy: -84.876544 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -298.213559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.213559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.265763 (E_RNA) where: Base-Base interactions energy: -218.660 where: short stacking energy: -80.885 Base-Backbone interact. energy: 0.541 local terms energy: -80.147483 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -18.110 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: 86 Temperature: 1.092857 Total energy: -246.292986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.292986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.987280 (E_RNA) where: Base-Base interactions energy: -170.727 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.753 local terms energy: -75.507166 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -12.218 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -279.486301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.486301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.885604 (E_RNA) where: Base-Base interactions energy: -201.726 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.021 local terms energy: -78.138840 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -250.247474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.247474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.551446 (E_RNA) where: Base-Base interactions energy: -169.904 where: short stacking energy: -70.819 Base-Backbone interact. energy: -0.996 local terms energy: -81.651904 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -226.419397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.419397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.342491 (E_RNA) where: Base-Base interactions energy: -163.354 where: short stacking energy: -60.245 Base-Backbone interact. energy: 2.402 local terms energy: -67.389748 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -14.415 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: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -248.012394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.012394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.786337 (E_RNA) where: Base-Base interactions energy: -172.346 where: short stacking energy: -61.044 Base-Backbone interact. energy: -1.439 local terms energy: -77.001419 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 2.774 (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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -337.753852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.753852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.882357 (E_RNA) where: Base-Base interactions energy: -239.018 where: short stacking energy: -88.469 Base-Backbone interact. energy: -0.995 local terms energy: -97.868887 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -315.557450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.557450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.695867 (E_RNA) where: Base-Base interactions energy: -226.530 where: short stacking energy: -85.560 Base-Backbone interact. energy: -0.411 local terms energy: -88.755168 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -16.758 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: 87 Temperature: 1.028571 Total energy: -301.144607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.144607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.187164 (E_RNA) where: Base-Base interactions energy: -207.975 where: short stacking energy: -72.011 Base-Backbone interact. energy: -0.577 local terms energy: -92.635464 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -306.657485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.657485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.929598 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -84.373 Base-Backbone interact. energy: -0.889 local terms energy: -95.134107 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -20.980 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: 7 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -258.394366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.394366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.904802 (E_RNA) where: Base-Base interactions energy: -178.249 where: short stacking energy: -61.411 Base-Backbone interact. energy: -1.765 local terms energy: -78.890486 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -10.363 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -219.623476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.623476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.654306 (E_RNA) where: Base-Base interactions energy: -163.209 where: short stacking energy: -54.077 Base-Backbone interact. energy: 1.037 local terms energy: -61.481664 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -225.683216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.683216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.380226 (E_RNA) where: Base-Base interactions energy: -155.554 where: short stacking energy: -58.170 Base-Backbone interact. energy: -0.950 local terms energy: -71.876470 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -245.270208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.270208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.129704 (E_RNA) where: Base-Base interactions energy: -185.142 where: short stacking energy: -76.513 Base-Backbone interact. energy: -1.709 local terms energy: -62.278503 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -1.096 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -344.933046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.933046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.996392 (E_RNA) where: Base-Base interactions energy: -243.014 where: short stacking energy: -95.827 Base-Backbone interact. energy: 0.638 local terms energy: -102.620501 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -24.925 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: 88 Temperature: 0.964286 Total energy: -322.506964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.506964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.565623 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -91.506 Base-Backbone interact. energy: -0.199 local terms energy: -92.359719 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -22.411 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: 6 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -303.558067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.558067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.817160 (E_RNA) where: Base-Base interactions energy: -215.859 where: short stacking energy: -83.187 Base-Backbone interact. energy: 0.895 local terms energy: -88.852493 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -18.993 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: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -308.970744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.970744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.302041 (E_RNA) where: Base-Base interactions energy: -212.446 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.952 local terms energy: -95.904090 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -275.004707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.004707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.222793 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -70.361 Base-Backbone interact. energy: -0.928 local terms energy: -78.516793 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -14.201 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: 88 Temperature: 1.221429 Total energy: -238.779823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.779823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.557434 (E_RNA) where: Base-Base interactions energy: -160.458 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.521 local terms energy: -82.578727 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 4.778 (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: 4 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -226.851670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.851670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.186636 (E_RNA) where: Base-Base interactions energy: -161.553 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.436 local terms energy: -68.197549 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -239.154039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.154039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.074375 (E_RNA) where: Base-Base interactions energy: -164.735 where: short stacking energy: -66.304 Base-Backbone interact. energy: 1.775 local terms energy: -81.114202 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. 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: -333.763344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.763344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.815064 (E_RNA) where: Base-Base interactions energy: -242.697 where: short stacking energy: -97.331 Base-Backbone interact. energy: 0.062 local terms energy: -91.180312 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -321.806460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.806460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.877216 (E_RNA) where: Base-Base interactions energy: -226.209 where: short stacking energy: -89.446 Base-Backbone interact. energy: -0.647 local terms energy: -95.021172 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -23.427 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: 89 Temperature: 1.028571 Total energy: -310.922319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.922319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.937741 (E_RNA) where: Base-Base interactions energy: -232.153 where: short stacking energy: -85.867 Base-Backbone interact. energy: 0.071 local terms energy: -78.855977 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -274.270345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.270345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.305234 (E_RNA) where: Base-Base interactions energy: -185.285 where: short stacking energy: -68.642 Base-Backbone interact. energy: -1.110 local terms energy: -87.910643 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -290.760781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.760781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.018049 (E_RNA) where: Base-Base interactions energy: -211.968 where: short stacking energy: -73.350 Base-Backbone interact. energy: -0.738 local terms energy: -78.311925 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -17.490 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: 3 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -251.433913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.433913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.384048 (E_RNA) where: Base-Base interactions energy: -190.412 where: short stacking energy: -73.717 Base-Backbone interact. energy: 0.278 local terms energy: -67.249942 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. 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: -235.730614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.730614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.549780 (E_RNA) where: Base-Base interactions energy: -159.787 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.311 local terms energy: -81.451912 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -207.090008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.090008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.914944 (E_RNA) where: Base-Base interactions energy: -149.126 where: short stacking energy: -56.193 Base-Backbone interact. energy: 0.333 local terms energy: -62.121482 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. 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: -335.408478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.408478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.417400 (E_RNA) where: Base-Base interactions energy: -238.006 where: short stacking energy: -97.797 Base-Backbone interact. energy: -0.767 local terms energy: -96.644086 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -348.659664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.659664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.755610 (E_RNA) where: Base-Base interactions energy: -249.530 where: short stacking energy: -95.407 Base-Backbone interact. energy: -0.926 local terms energy: -98.300246 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -23.707 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: 6 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -301.294735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.294735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.309089 (E_RNA) where: Base-Base interactions energy: -229.325 where: short stacking energy: -80.679 Base-Backbone interact. energy: 2.643 local terms energy: -74.626379 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -17.417 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: 7 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -275.231372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.231372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.234415 (E_RNA) where: Base-Base interactions energy: -197.692 where: short stacking energy: -75.819 Base-Backbone interact. energy: -0.547 local terms energy: -76.995395 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -17.177 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: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -281.455052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.455052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.594261 (E_RNA) where: Base-Base interactions energy: -202.183 where: short stacking energy: -73.532 Base-Backbone interact. energy: -0.509 local terms energy: -78.902528 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -19.777 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: 3 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -223.573170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.573170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.719892 (E_RNA) where: Base-Base interactions energy: -163.753 where: short stacking energy: -57.838 Base-Backbone interact. energy: -0.805 local terms energy: -65.162201 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -12.389 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -240.097481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.097481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.087159 (E_RNA) where: Base-Base interactions energy: -165.794 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.709 local terms energy: -78.583795 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -206.271160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.271160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.004040 (E_RNA) where: Base-Base interactions energy: -151.946 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.331 local terms energy: -59.727484 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -333.782953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.782953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.890694 (E_RNA) where: Base-Base interactions energy: -246.164 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.698 local terms energy: -87.028678 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -24.794 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: 8 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -329.591358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.591358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.820688 (E_RNA) where: Base-Base interactions energy: -230.474 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.982 local terms energy: -98.364749 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -23.454 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: 6 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -301.818755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.818755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.926260 (E_RNA) where: Base-Base interactions energy: -211.593 where: short stacking energy: -77.975 Base-Backbone interact. energy: -0.549 local terms energy: -89.783478 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -18.573 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: 91 Temperature: 1.092857 Total energy: -286.605968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.605968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.645086 (E_RNA) where: Base-Base interactions energy: -207.432 where: short stacking energy: -74.144 Base-Backbone interact. energy: -0.688 local terms energy: -78.524758 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -265.696818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.696818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.782315 (E_RNA) where: Base-Base interactions energy: -189.666 where: short stacking energy: -68.162 Base-Backbone interact. energy: 1.794 local terms energy: -77.910361 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -12.155 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: 4 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -261.012437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.012437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.729048 (E_RNA) where: Base-Base interactions energy: -184.340 where: short stacking energy: -67.683 Base-Backbone interact. energy: -0.152 local terms energy: -81.237232 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -223.113186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.113186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.277628 (E_RNA) where: Base-Base interactions energy: -162.420 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.345 local terms energy: -66.513065 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -10.293 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 6.164 (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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -200.331881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.331881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.274434 (E_RNA) where: Base-Base interactions energy: -141.387 where: short stacking energy: -47.297 Base-Backbone interact. energy: 0.138 local terms energy: -63.026156 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -333.359942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.359942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.524405 (E_RNA) where: Base-Base interactions energy: -246.059 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.881 local terms energy: -86.584675 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -319.593218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.593218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.642525 (E_RNA) where: Base-Base interactions energy: -232.247 where: short stacking energy: -93.991 Base-Backbone interact. energy: -0.302 local terms energy: -87.093737 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -304.064756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.064756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.170346 (E_RNA) where: Base-Base interactions energy: -219.529 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.419 local terms energy: -84.221493 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -268.654942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.654942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.941256 (E_RNA) where: Base-Base interactions energy: -203.840 where: short stacking energy: -72.704 Base-Backbone interact. energy: -0.189 local terms energy: -64.911753 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -247.088990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.088990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.194279 (E_RNA) where: Base-Base interactions energy: -175.716 where: short stacking energy: -76.608 Base-Backbone interact. energy: -0.210 local terms energy: -76.268473 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -263.543819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.543819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.776289 (E_RNA) where: Base-Base interactions energy: -190.858 where: short stacking energy: -79.521 Base-Backbone interact. energy: -1.101 local terms energy: -71.816538 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -17.101 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: 92 Temperature: 1.285714 Total energy: -211.276967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.276967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.064304 (E_RNA) where: Base-Base interactions energy: -151.981 where: short stacking energy: -59.029 Base-Backbone interact. energy: -0.641 local terms energy: -61.442272 where: bonds (distance) C4'-P energy: -9.649 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -11.036 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -195.715063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.715063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.859514 (E_RNA) where: Base-Base interactions energy: -133.242 where: short stacking energy: -51.051 Base-Backbone interact. energy: -0.276 local terms energy: -67.341659 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -327.709827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.709827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.839111 (E_RNA) where: Base-Base interactions energy: -235.852 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.135 local terms energy: -91.852206 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -334.583009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.583009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.652255 (E_RNA) where: Base-Base interactions energy: -242.575 where: short stacking energy: -98.146 Base-Backbone interact. energy: -1.231 local terms energy: -90.846665 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -20.809 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: 93 Temperature: 1.028571 Total energy: -293.973312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.973312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.057983 (E_RNA) where: Base-Base interactions energy: -209.940 where: short stacking energy: -73.084 Base-Backbone interact. energy: 1.206 local terms energy: -85.324130 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -291.397157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.397157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.674861 (E_RNA) where: Base-Base interactions energy: -202.613 where: short stacking energy: -80.189 Base-Backbone interact. energy: -0.964 local terms energy: -88.097571 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -19.043 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: 4 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -236.956861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.956861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.614948 (E_RNA) where: Base-Base interactions energy: -171.330 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.154 local terms energy: -67.131411 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 1.658 (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: 2 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -218.877955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.523729 (E_RNA) where: Base-Base interactions energy: -157.935 where: short stacking energy: -53.727 Base-Backbone interact. energy: -2.167 local terms energy: -62.421905 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 3.646 (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: 7 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -268.186273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.186273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.549064 (E_RNA) where: Base-Base interactions energy: -183.130 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.305 local terms energy: -85.113596 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -220.816873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.816873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.093278 (E_RNA) where: Base-Base interactions energy: -153.459 where: short stacking energy: -62.408 Base-Backbone interact. energy: 0.116 local terms energy: -70.750895 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -334.573208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.573208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.668028 (E_RNA) where: Base-Base interactions energy: -248.043 where: short stacking energy: -100.062 Base-Backbone interact. energy: -1.284 local terms energy: -85.340194 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -332.912890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.912890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.999120 (E_RNA) where: Base-Base interactions energy: -238.454 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.366 local terms energy: -94.179757 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -294.723090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.723090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.780542 (E_RNA) where: Base-Base interactions energy: -208.222 where: short stacking energy: -79.575 Base-Backbone interact. energy: 1.964 local terms energy: -88.522255 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -300.662503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.662503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.970820 (E_RNA) where: Base-Base interactions energy: -206.021 where: short stacking energy: -81.925 Base-Backbone interact. energy: 0.199 local terms energy: -95.149232 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -24.544 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: 4 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -232.491759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.491759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.591167 (E_RNA) where: Base-Base interactions energy: -157.409 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.168 local terms energy: -81.013612 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -231.816635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.816635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.083779 (E_RNA) where: Base-Base interactions energy: -162.266 where: short stacking energy: -48.794 Base-Backbone interact. energy: -0.801 local terms energy: -69.016503 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -5.764 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: 94 Temperature: 1.285714 Total energy: -261.634747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.634747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.878284 (E_RNA) where: Base-Base interactions energy: -181.405 where: short stacking energy: -71.619 Base-Backbone interact. energy: -0.585 local terms energy: -79.887982 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -15.722 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -208.485530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.485530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.822521 (E_RNA) where: Base-Base interactions energy: -145.965 where: short stacking energy: -48.150 Base-Backbone interact. energy: 1.256 local terms energy: -64.113050 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -329.086696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.086696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.246275 (E_RNA) where: Base-Base interactions energy: -235.601 where: short stacking energy: -92.538 Base-Backbone interact. energy: 0.044 local terms energy: -93.688962 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -333.664875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.664875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.815599 (E_RNA) where: Base-Base interactions energy: -229.374 where: short stacking energy: -94.429 Base-Backbone interact. energy: 1.954 local terms energy: -106.394689 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -288.984907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.984907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.063405 (E_RNA) where: Base-Base interactions energy: -207.035 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.501 local terms energy: -81.527105 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -16.150 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: 1 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -291.440995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.440995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.913732 (E_RNA) where: Base-Base interactions energy: -210.678 where: short stacking energy: -79.372 Base-Backbone interact. energy: -0.446 local terms energy: -80.790452 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -245.966019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.966019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.571544 (E_RNA) where: Base-Base interactions energy: -178.340 where: short stacking energy: -73.020 Base-Backbone interact. energy: -0.299 local terms energy: -76.931988 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -244.185879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.185879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.541824 (E_RNA) where: Base-Base interactions energy: -167.808 where: short stacking energy: -56.002 Base-Backbone interact. energy: -1.142 local terms energy: -75.591690 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -11.930 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -229.299716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.299716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.516481 (E_RNA) where: Base-Base interactions energy: -163.436 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.805 local terms energy: -65.275905 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -179.774244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.774244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.749977 (E_RNA) where: Base-Base interactions energy: -130.077 where: short stacking energy: -44.601 Base-Backbone interact. energy: 0.485 local terms energy: -53.157952 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. 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: -337.045182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.045182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.288226 (E_RNA) where: Base-Base interactions energy: -250.287 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.638 local terms energy: -86.362754 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -22.240 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -336.289031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.289031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.388994 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.872 local terms energy: -90.340873 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -23.684 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: 6 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -298.272769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.272769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.297298 (E_RNA) where: Base-Base interactions energy: -213.109 where: short stacking energy: -80.811 Base-Backbone interact. energy: -1.438 local terms energy: -83.750517 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -284.534777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.534777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.326785 (E_RNA) where: Base-Base interactions energy: -200.526 where: short stacking energy: -79.496 Base-Backbone interact. energy: -1.063 local terms energy: -83.737358 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -272.416633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.416633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.642096 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -67.060 Base-Backbone interact. energy: -2.523 local terms energy: -80.696560 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -15.330 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -235.175734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.175734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.856314 (E_RNA) where: Base-Base interactions energy: -164.938 where: short stacking energy: -78.581 Base-Backbone interact. energy: -0.174 local terms energy: -80.744932 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -218.096559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.096559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.188713 (E_RNA) where: Base-Base interactions energy: -161.710 where: short stacking energy: -60.002 Base-Backbone interact. energy: 0.495 local terms energy: -56.973794 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -192.007589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.007589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.423727 (E_RNA) where: Base-Base interactions energy: -137.414 where: short stacking energy: -44.767 Base-Backbone interact. energy: 0.134 local terms energy: -57.143359 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -336.097844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.097844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.185658 (E_RNA) where: Base-Base interactions energy: -245.694 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.291 local terms energy: -90.200423 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -22.314 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: 97 Temperature: 0.964286 Total energy: -332.380503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.380503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.380503 (E_RNA) where: Base-Base interactions energy: -244.306 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.524 local terms energy: -87.550823 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -297.255779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.255779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.283116 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -75.099 Base-Backbone interact. energy: 1.140 local terms energy: -82.378954 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -19.646 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: 97 Temperature: 1.092857 Total energy: -294.629017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.629017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.889984 (E_RNA) where: Base-Base interactions energy: -211.957 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.586 local terms energy: -82.346816 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -253.392965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.392965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.781453 (E_RNA) where: Base-Base interactions energy: -173.078 where: short stacking energy: -67.375 Base-Backbone interact. energy: -0.604 local terms energy: -80.098879 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -226.250644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.250644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.662144 (E_RNA) where: Base-Base interactions energy: -157.271 where: short stacking energy: -46.559 Base-Backbone interact. energy: -1.080 local terms energy: -68.311570 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -9.595 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: 4 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -206.795930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.795930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.769434 (E_RNA) where: Base-Base interactions energy: -134.761 where: short stacking energy: -57.437 Base-Backbone interact. energy: -0.272 local terms energy: -76.737064 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -188.491158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.491158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.214095 (E_RNA) where: Base-Base interactions energy: -139.150 where: short stacking energy: -50.708 Base-Backbone interact. energy: -0.279 local terms energy: -51.785015 where: bonds (distance) C4'-P energy: -6.241 bonds (distance) P-C4' energy: -8.963 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -347.440081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.440081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.440081 (E_RNA) where: Base-Base interactions energy: -246.107 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.725 local terms energy: -100.608183 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -330.841645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.841645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.843555 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -94.628 Base-Backbone interact. energy: -0.590 local terms energy: -91.679036 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -298.855098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.855098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.360965 (E_RNA) where: Base-Base interactions energy: -219.633 where: short stacking energy: -74.199 Base-Backbone interact. energy: -1.536 local terms energy: -78.192226 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -297.755449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.755449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.787071 (E_RNA) where: Base-Base interactions energy: -226.161 where: short stacking energy: -88.408 Base-Backbone interact. energy: 0.143 local terms energy: -71.769168 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -16.566 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: 98 Temperature: 1.157143 Total energy: -259.678160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.678160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.519362 (E_RNA) where: Base-Base interactions energy: -188.505 where: short stacking energy: -68.179 Base-Backbone interact. energy: -0.221 local terms energy: -74.793526 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -238.768973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.768973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.781215 (E_RNA) where: Base-Base interactions energy: -164.548 where: short stacking energy: -52.942 Base-Backbone interact. energy: -0.384 local terms energy: -73.849000 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -8.983 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: 98 Temperature: 1.285714 Total energy: -228.590438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.590438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.049364 (E_RNA) where: Base-Base interactions energy: -163.985 where: short stacking energy: -56.044 Base-Backbone interact. energy: -0.447 local terms energy: -66.617451 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 2.459 (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: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -191.758717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.758717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.853902 (E_RNA) where: Base-Base interactions energy: -140.092 where: short stacking energy: -54.336 Base-Backbone interact. energy: 0.888 local terms energy: -58.649505 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -335.913462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.913462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.052287 (E_RNA) where: Base-Base interactions energy: -234.915 where: short stacking energy: -95.168 Base-Backbone interact. energy: 0.815 local terms energy: -101.952074 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -23.506 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: 99 Temperature: 0.964286 Total energy: -331.805458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.805458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.994610 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -96.749 Base-Backbone interact. energy: 1.055 local terms energy: -86.770248 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -305.950758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.950758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.077205 (E_RNA) where: Base-Base interactions energy: -217.086 where: short stacking energy: -83.492 Base-Backbone interact. energy: 0.545 local terms energy: -89.537034 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -20.177 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: 6 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -292.850795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.850795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.894427 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -75.746 Base-Backbone interact. energy: 0.134 local terms energy: -86.191309 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -19.501 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: 7 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -264.394609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.394609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.935510 (E_RNA) where: Base-Base interactions energy: -184.243 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.878 local terms energy: -79.814592 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -241.101408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.101408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.609694 (E_RNA) where: Base-Base interactions energy: -173.942 where: short stacking energy: -70.034 Base-Backbone interact. energy: 0.531 local terms energy: -69.198127 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -241.907925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.907925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.148975 (E_RNA) where: Base-Base interactions energy: -173.335 where: short stacking energy: -65.950 Base-Backbone interact. energy: -0.580 local terms energy: -68.234141 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -189.350683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.350683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.497993 (E_RNA) where: Base-Base interactions energy: -131.690 where: short stacking energy: -46.796 Base-Backbone interact. energy: 0.191 local terms energy: -64.999212 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -328.726816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.726816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.956417 (E_RNA) where: Base-Base interactions energy: -242.348 where: short stacking energy: -93.585 Base-Backbone interact. energy: -0.569 local terms energy: -86.039014 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -337.990537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.990537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.990537 (E_RNA) where: Base-Base interactions energy: -237.027 where: short stacking energy: -100.164 Base-Backbone interact. energy: 1.949 local terms energy: -102.913432 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -310.008457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.008457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.151174 (E_RNA) where: Base-Base interactions energy: -230.011 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.883 local terms energy: -79.256850 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -288.586940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.586940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.647441 (E_RNA) where: Base-Base interactions energy: -209.741 where: short stacking energy: -69.536 Base-Backbone interact. energy: 0.256 local terms energy: -79.162387 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -259.055386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.055386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.502938 (E_RNA) where: Base-Base interactions energy: -171.041 where: short stacking energy: -61.758 Base-Backbone interact. energy: -0.791 local terms energy: -87.670360 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -19.693 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -236.182825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.182825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.653049 (E_RNA) where: Base-Base interactions energy: -163.440 where: short stacking energy: -66.585 Base-Backbone interact. energy: -1.181 local terms energy: -72.031333 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -7.624 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: 2 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -241.778790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.778790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.467132 (E_RNA) where: Base-Base interactions energy: -165.410 where: short stacking energy: -69.279 Base-Backbone interact. energy: -0.362 local terms energy: -76.694280 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -216.340435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.340435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.089016 (E_RNA) where: Base-Base interactions energy: -161.161 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.822 local terms energy: -56.106208 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -3.286 tors. eta vs tors. theta energy: -11.083 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -325.862139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.862139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.436094 (E_RNA) where: Base-Base interactions energy: -232.401 where: short stacking energy: -87.921 Base-Backbone interact. energy: -1.701 local terms energy: -92.334680 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -312.621118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.621118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.657321 (E_RNA) where: Base-Base interactions energy: -219.910 where: short stacking energy: -88.230 Base-Backbone interact. energy: -0.427 local terms energy: -92.320229 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -26.245 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: 101 Temperature: 1.028571 Total energy: -315.060876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.060876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.128681 (E_RNA) where: Base-Base interactions energy: -234.970 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.933 local terms energy: -79.225104 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -21.542 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: 7 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -266.090957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.090957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.210004 (E_RNA) where: Base-Base interactions energy: -181.465 where: short stacking energy: -70.352 Base-Backbone interact. energy: -0.782 local terms energy: -85.962293 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -294.523451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.523451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.523451 (E_RNA) where: Base-Base interactions energy: -197.960 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.851 local terms energy: -95.711842 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -225.651655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.651655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.794008 (E_RNA) where: Base-Base interactions energy: -157.356 where: short stacking energy: -59.930 Base-Backbone interact. energy: -0.290 local terms energy: -68.147526 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -239.258968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.258968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.395848 (E_RNA) where: Base-Base interactions energy: -170.298 where: short stacking energy: -57.800 Base-Backbone interact. energy: -0.354 local terms energy: -69.743960 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -9.575 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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -195.991614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.991614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.021449 (E_RNA) where: Base-Base interactions energy: -133.126 where: short stacking energy: -55.259 Base-Backbone interact. energy: -0.953 local terms energy: -64.942529 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 3.030 (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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -324.595151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.595151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.627782 (E_RNA) where: Base-Base interactions energy: -242.918 where: short stacking energy: -95.615 Base-Backbone interact. energy: -0.163 local terms energy: -81.546798 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -18.032 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: 102 Temperature: 0.964286 Total energy: -331.359787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.359787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.362441 (E_RNA) where: Base-Base interactions energy: -232.602 where: short stacking energy: -94.513 Base-Backbone interact. energy: -0.775 local terms energy: -97.986161 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -26.000 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: 102 Temperature: 1.028571 Total energy: -313.970384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.392813 (E_RNA) where: Base-Base interactions energy: -222.943 where: short stacking energy: -80.333 Base-Backbone interact. energy: 0.423 local terms energy: -91.872537 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -23.886 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -270.986054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.986054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.225725 (E_RNA) where: Base-Base interactions energy: -197.025 where: short stacking energy: -73.503 Base-Backbone interact. energy: -0.614 local terms energy: -73.587104 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -14.635 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: 6 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -277.207028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.207028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.264336 (E_RNA) where: Base-Base interactions energy: -205.023 where: short stacking energy: -70.924 Base-Backbone interact. energy: 0.772 local terms energy: -73.012986 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -224.502338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.502338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.644838 (E_RNA) where: Base-Base interactions energy: -155.659 where: short stacking energy: -61.263 Base-Backbone interact. energy: -0.159 local terms energy: -68.827558 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -10.575 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: 4 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -207.344007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.344007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.970730 (E_RNA) where: Base-Base interactions energy: -148.292 where: short stacking energy: -61.357 Base-Backbone interact. energy: -0.637 local terms energy: -61.042210 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -226.635646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.635646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.170943 (E_RNA) where: Base-Base interactions energy: -161.824 where: short stacking energy: -64.541 Base-Backbone interact. energy: 0.828 local terms energy: -69.175038 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -10.857 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -330.623365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.623365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.710603 (E_RNA) where: Base-Base interactions energy: -245.544 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.662 local terms energy: -84.504801 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -19.402 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: 103 Temperature: 0.964286 Total energy: -311.218762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.218762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.487356 (E_RNA) where: Base-Base interactions energy: -213.576 where: short stacking energy: -82.227 Base-Backbone interact. energy: -0.236 local terms energy: -97.676191 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -307.273832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.273832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.445034 (E_RNA) where: Base-Base interactions energy: -216.123 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.634 local terms energy: -90.687968 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -21.989 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: 103 Temperature: 1.092857 Total energy: -286.189034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.189034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.259745 (E_RNA) where: Base-Base interactions energy: -209.327 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.539 local terms energy: -76.393449 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -16.870 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: 6 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -298.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.284211 (E_RNA) where: Base-Base interactions energy: -206.113 where: short stacking energy: -83.358 Base-Backbone interact. energy: 0.048 local terms energy: -92.219714 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -232.285795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.285795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.971958 (E_RNA) where: Base-Base interactions energy: -160.678 where: short stacking energy: -64.824 Base-Backbone interact. energy: 0.079 local terms energy: -76.372960 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -234.197437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.197437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.500826 (E_RNA) where: Base-Base interactions energy: -159.843 where: short stacking energy: -55.500 Base-Backbone interact. energy: -0.709 local terms energy: -73.948279 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -229.495644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.495644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455151 (E_RNA) where: Base-Base interactions energy: -169.392 where: short stacking energy: -64.470 Base-Backbone interact. energy: -0.585 local terms energy: -61.478168 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -324.555007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.555007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.703300 (E_RNA) where: Base-Base interactions energy: -226.393 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.773 local terms energy: -97.536969 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -319.159670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.159670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.439405 (E_RNA) where: Base-Base interactions energy: -236.947 where: short stacking energy: -90.410 Base-Backbone interact. energy: 0.249 local terms energy: -82.740685 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -303.781882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.781882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.824396 (E_RNA) where: Base-Base interactions energy: -215.866 where: short stacking energy: -81.411 Base-Backbone interact. energy: -1.361 local terms energy: -86.597764 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -290.525720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.525720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.863876 (E_RNA) where: Base-Base interactions energy: -201.263 where: short stacking energy: -77.955 Base-Backbone interact. energy: -0.411 local terms energy: -89.190057 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -19.365 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: 6 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -302.603526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.603526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.607554 (E_RNA) where: Base-Base interactions energy: -223.683 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.115 local terms energy: -78.809588 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -17.130 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: 104 Temperature: 1.221429 Total energy: -259.780972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.780972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.351938 (E_RNA) where: Base-Base interactions energy: -177.653 where: short stacking energy: -82.202 Base-Backbone interact. energy: -1.452 local terms energy: -83.247052 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -241.627964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.627964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.220015 (E_RNA) where: Base-Base interactions energy: -155.003 where: short stacking energy: -62.434 Base-Backbone interact. energy: 0.301 local terms energy: -87.518123 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -202.889527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.889527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.423830 (E_RNA) where: Base-Base interactions energy: -132.034 where: short stacking energy: -46.366 Base-Backbone interact. energy: -0.872 local terms energy: -72.518153 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -319.078097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.078097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.740812 (E_RNA) where: Base-Base interactions energy: -225.742 where: short stacking energy: -81.838 Base-Backbone interact. energy: 1.629 local terms energy: -95.627843 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -326.383486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.383486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.571234 (E_RNA) where: Base-Base interactions energy: -242.775 where: short stacking energy: -87.535 Base-Backbone interact. energy: -0.837 local terms energy: -82.959438 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -17.359 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: 105 Temperature: 1.028571 Total energy: -316.025968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.025968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.302681 (E_RNA) where: Base-Base interactions energy: -226.105 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.922 local terms energy: -89.274911 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -23.310 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: 6 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -301.685053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.685053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.733545 (E_RNA) where: Base-Base interactions energy: -218.243 where: short stacking energy: -68.868 Base-Backbone interact. energy: 2.746 local terms energy: -86.236583 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -16.999 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: 105 Temperature: 1.157143 Total energy: -256.261939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.261939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.308806 (E_RNA) where: Base-Base interactions energy: -190.276 where: short stacking energy: -70.574 Base-Backbone interact. energy: 0.854 local terms energy: -66.886580 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -239.753831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.753831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.458688 (E_RNA) where: Base-Base interactions energy: -170.652 where: short stacking energy: -70.079 Base-Backbone interact. energy: -0.114 local terms energy: -75.692304 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. 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: -227.115418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.115418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.327273 (E_RNA) where: Base-Base interactions energy: -160.312 where: short stacking energy: -60.896 Base-Backbone interact. energy: -0.719 local terms energy: -67.295988 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -3.324 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -176.394941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.394941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.266061 (E_RNA) where: Base-Base interactions energy: -114.860 where: short stacking energy: -46.356 Base-Backbone interact. energy: -0.352 local terms energy: -67.053701 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 5.871 (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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -334.111831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.111831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.163144 (E_RNA) where: Base-Base interactions energy: -241.546 where: short stacking energy: -91.494 Base-Backbone interact. energy: 0.232 local terms energy: -92.849270 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -21.506 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: 106 Temperature: 0.964286 Total energy: -299.293149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.293149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.674552 (E_RNA) where: Base-Base interactions energy: -222.596 where: short stacking energy: -95.415 Base-Backbone interact. energy: 0.086 local terms energy: -77.164328 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -20.216 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: 106 Temperature: 1.028571 Total energy: -313.042229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.042229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.245094 (E_RNA) where: Base-Base interactions energy: -220.623 where: short stacking energy: -81.498 Base-Backbone interact. energy: 0.113 local terms energy: -92.734687 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -314.534710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.534710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.868869 (E_RNA) where: Base-Base interactions energy: -216.657 where: short stacking energy: -88.407 Base-Backbone interact. energy: -0.172 local terms energy: -98.039268 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -268.415090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.415090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.850102 (E_RNA) where: Base-Base interactions energy: -192.010 where: short stacking energy: -84.489 Base-Backbone interact. energy: 0.453 local terms energy: -81.293799 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 4.435 (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: 7 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -253.873858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.873858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.094237 (E_RNA) where: Base-Base interactions energy: -174.225 where: short stacking energy: -68.563 Base-Backbone interact. energy: -1.352 local terms energy: -78.516830 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -14.895 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: 106 Temperature: 1.285714 Total energy: -225.136855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.136855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.267538 (E_RNA) where: Base-Base interactions energy: -166.885 where: short stacking energy: -68.104 Base-Backbone interact. energy: 7.844 local terms energy: -67.227067 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 1.131 (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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -181.090212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.090212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.841165 (E_RNA) where: Base-Base interactions energy: -117.631 where: short stacking energy: -58.402 Base-Backbone interact. energy: -0.589 local terms energy: -72.620792 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -340.699149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.699149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.739778 (E_RNA) where: Base-Base interactions energy: -250.771 where: short stacking energy: -95.100 Base-Backbone interact. energy: 0.898 local terms energy: -90.866335 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -20.676 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: 6 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -308.971785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.971785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.000878 (E_RNA) where: Base-Base interactions energy: -221.430 where: short stacking energy: -70.515 Base-Backbone interact. energy: -0.328 local terms energy: -87.242618 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -320.600569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.600569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.089120 (E_RNA) where: Base-Base interactions energy: -229.919 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.294 local terms energy: -90.875936 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -21.640 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -311.068800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.068800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.128131 (E_RNA) where: Base-Base interactions energy: -219.469 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.270 local terms energy: -91.389121 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -256.648776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.648776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.429030 (E_RNA) where: Base-Base interactions energy: -191.249 where: short stacking energy: -72.761 Base-Backbone interact. energy: 1.040 local terms energy: -72.220458 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. 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: -239.171427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.171427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.538716 (E_RNA) where: Base-Base interactions energy: -163.519 where: short stacking energy: -59.273 Base-Backbone interact. energy: -1.083 local terms energy: -75.936197 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 1.367 (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: 107 Temperature: 1.285714 Total energy: -247.338963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.338963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.392725 (E_RNA) where: Base-Base interactions energy: -182.623 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.501 local terms energy: -64.268849 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -14.449 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: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -205.461038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.461038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.295430 (E_RNA) where: Base-Base interactions energy: -138.578 where: short stacking energy: -66.657 Base-Backbone interact. energy: -0.518 local terms energy: -71.199125 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -341.270316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.270316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.636453 (E_RNA) where: Base-Base interactions energy: -248.035 where: short stacking energy: -101.234 Base-Backbone interact. energy: 0.545 local terms energy: -94.145993 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -21.206 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: 6 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -320.935364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.935364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.978021 (E_RNA) where: Base-Base interactions energy: -234.215 where: short stacking energy: -85.559 Base-Backbone interact. energy: -0.681 local terms energy: -86.082155 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -308.999734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.999734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.215965 (E_RNA) where: Base-Base interactions energy: -220.634 where: short stacking energy: -87.905 Base-Backbone interact. energy: 0.260 local terms energy: -88.841631 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -289.579421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.579421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.124776 (E_RNA) where: Base-Base interactions energy: -214.369 where: short stacking energy: -83.435 Base-Backbone interact. energy: -0.962 local terms energy: -74.793768 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -14.981 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: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -242.296658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.296658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.451546 (E_RNA) where: Base-Base interactions energy: -176.044 where: short stacking energy: -64.957 Base-Backbone interact. energy: 2.559 local terms energy: -68.965839 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -15.481 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: 4 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -240.247792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.247792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.710919 (E_RNA) where: Base-Base interactions energy: -167.728 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.805 local terms energy: -76.177275 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 4.463 (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: 3 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -226.512827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.512827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.143232 (E_RNA) where: Base-Base interactions energy: -159.318 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.369 local terms energy: -72.456773 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -16.848 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: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -223.345722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.345722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.664059 (E_RNA) where: Base-Base interactions energy: -159.156 where: short stacking energy: -57.615 Base-Backbone interact. energy: -0.372 local terms energy: -64.136641 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -342.257364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.257364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.308638 (E_RNA) where: Base-Base interactions energy: -253.591 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.756 local terms energy: -87.961923 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -20.853 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: 109 Temperature: 0.964286 Total energy: -327.330616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.330616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.439415 (E_RNA) where: Base-Base interactions energy: -232.356 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.372 local terms energy: -94.711065 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -25.846 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: 109 Temperature: 1.028571 Total energy: -310.399114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.399114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.573552 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -76.330 Base-Backbone interact. energy: 0.945 local terms energy: -81.321414 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -18.233 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: 2 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -267.132097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.132097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.489086 (E_RNA) where: Base-Base interactions energy: -182.114 where: short stacking energy: -67.710 Base-Backbone interact. energy: -0.942 local terms energy: -84.433008 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -285.618323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.618323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.686597 (E_RNA) where: Base-Base interactions energy: -208.715 where: short stacking energy: -78.587 Base-Backbone interact. energy: -0.666 local terms energy: -76.305950 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -237.182501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.182501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.564354 (E_RNA) where: Base-Base interactions energy: -164.837 where: short stacking energy: -57.323 Base-Backbone interact. energy: -1.644 local terms energy: -74.083853 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -251.632233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.632233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.073110 (E_RNA) where: Base-Base interactions energy: -179.278 where: short stacking energy: -62.838 Base-Backbone interact. energy: -0.800 local terms energy: -77.994764 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -220.509728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.509728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.809041 (E_RNA) where: Base-Base interactions energy: -161.419 where: short stacking energy: -57.302 Base-Backbone interact. energy: -0.556 local terms energy: -58.833684 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -10.424 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: 110 Temperature: 0.900000 Total energy: -326.349651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.349651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.565241 (E_RNA) where: Base-Base interactions energy: -227.272 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.154 local terms energy: -99.139276 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -328.387762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.387762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.401971 (E_RNA) where: Base-Base interactions energy: -238.571 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.974 local terms energy: -88.856295 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -21.697 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: 110 Temperature: 1.028571 Total energy: -306.849852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.849852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.146908 (E_RNA) where: Base-Base interactions energy: -226.065 where: short stacking energy: -76.794 Base-Backbone interact. energy: 1.274 local terms energy: -82.355376 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -271.483865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.483865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.715589 (E_RNA) where: Base-Base interactions energy: -187.224 where: short stacking energy: -72.111 Base-Backbone interact. energy: -0.397 local terms energy: -84.094160 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -14.702 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: 4 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -231.065424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.065424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.590608 (E_RNA) where: Base-Base interactions energy: -164.444 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.365 local terms energy: -68.781215 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 2.525 (S_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: 110 Temperature: 1.221429 Total energy: -267.732522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.732522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.811018 (E_RNA) where: Base-Base interactions energy: -213.907 where: short stacking energy: -61.034 Base-Backbone interact. energy: -0.385 local terms energy: -53.519050 where: bonds (distance) C4'-P energy: -9.326 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -248.133550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.133550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.567068 (E_RNA) where: Base-Base interactions energy: -171.431 where: short stacking energy: -65.298 Base-Backbone interact. energy: -0.262 local terms energy: -76.873724 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -21.008 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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -214.059479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.059479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.438716 (E_RNA) where: Base-Base interactions energy: -156.930 where: short stacking energy: -55.697 Base-Backbone interact. energy: -1.028 local terms energy: -62.480757 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 6.379 (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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -329.631599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.631599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.673167 (E_RNA) where: Base-Base interactions energy: -224.946 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.794 local terms energy: -103.933548 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -24.988 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: 5 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -331.806474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.806474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.835409 (E_RNA) where: Base-Base interactions energy: -244.854 where: short stacking energy: -98.346 Base-Backbone interact. energy: -0.634 local terms energy: -86.347508 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -305.963172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.963172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.157976 (E_RNA) where: Base-Base interactions energy: -219.365 where: short stacking energy: -76.757 Base-Backbone interact. energy: 3.408 local terms energy: -90.201216 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -267.914376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.914376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.097558 (E_RNA) where: Base-Base interactions energy: -195.144 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.361 local terms energy: -72.592645 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -17.855 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: 4 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -248.110819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.110819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.029999 (E_RNA) where: Base-Base interactions energy: -177.568 where: short stacking energy: -62.097 Base-Backbone interact. energy: -1.025 local terms energy: -72.436634 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -13.630 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: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -275.078041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.078041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.861956 (E_RNA) where: Base-Base interactions energy: -195.794 where: short stacking energy: -66.099 Base-Backbone interact. energy: -0.415 local terms energy: -79.653246 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -255.191520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.191520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.288742 (E_RNA) where: Base-Base interactions energy: -182.329 where: short stacking energy: -69.495 Base-Backbone interact. energy: -0.088 local terms energy: -72.870975 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -19.380 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -205.351480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.351480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.534380 (E_RNA) where: Base-Base interactions energy: -145.853 where: short stacking energy: -50.208 Base-Backbone interact. energy: -0.493 local terms energy: -64.188719 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -339.256624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.334388 (E_RNA) where: Base-Base interactions energy: -250.570 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.605 local terms energy: -88.159282 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -19.680 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: 8 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -325.949231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.949231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.970527 (E_RNA) where: Base-Base interactions energy: -229.659 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.793 local terms energy: -95.519153 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -23.047 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: 2 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -270.868227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.868227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.937258 (E_RNA) where: Base-Base interactions energy: -184.864 where: short stacking energy: -68.986 Base-Backbone interact. energy: -1.360 local terms energy: -84.713260 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -17.432 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: 112 Temperature: 1.092857 Total energy: -309.472226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.472226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.538046 (E_RNA) where: Base-Base interactions energy: -211.204 where: short stacking energy: -75.148 Base-Backbone interact. energy: 0.133 local terms energy: -98.467171 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -17.950 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: 112 Temperature: 1.157143 Total energy: -276.981228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.981228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.668408 (E_RNA) where: Base-Base interactions energy: -212.589 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.547 local terms energy: -64.532046 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -225.676048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.676048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.440898 (E_RNA) where: Base-Base interactions energy: -162.562 where: short stacking energy: -66.741 Base-Backbone interact. energy: -0.359 local terms energy: -65.520041 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 2.765 (S_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: -252.409761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.409761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.622535 (E_RNA) where: Base-Base interactions energy: -185.048 where: short stacking energy: -72.064 Base-Backbone interact. energy: 0.127 local terms energy: -67.701660 where: bonds (distance) C4'-P energy: -6.116 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -16.338 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: 112 Temperature: 1.350000 Total energy: -219.804766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.804766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.722099 (E_RNA) where: Base-Base interactions energy: -145.397 where: short stacking energy: -53.596 Base-Backbone interact. energy: 0.675 local terms energy: -78.000280 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -333.498738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.498738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.537976 (E_RNA) where: Base-Base interactions energy: -245.042 where: short stacking energy: -98.741 Base-Backbone interact. energy: -0.046 local terms energy: -88.450182 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -21.484 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: 113 Temperature: 0.964286 Total energy: -336.659733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.659733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.719595 (E_RNA) where: Base-Base interactions energy: -236.723 where: short stacking energy: -93.206 Base-Backbone interact. energy: -1.275 local terms energy: -98.721127 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -20.091 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: 2 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -282.943089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.943089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.993632 (E_RNA) where: Base-Base interactions energy: -189.804 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.399 local terms energy: -92.790910 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -22.838 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: 1 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -287.902391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.902391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.386293 (E_RNA) where: Base-Base interactions energy: -210.054 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.797 local terms energy: -77.535716 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -296.482264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.482264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.485630 (E_RNA) where: Base-Base interactions energy: -208.882 where: short stacking energy: -74.216 Base-Backbone interact. energy: -0.746 local terms energy: -86.858055 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -255.822240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.822240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.358664 (E_RNA) where: Base-Base interactions energy: -188.628 where: short stacking energy: -68.701 Base-Backbone interact. energy: 1.435 local terms energy: -69.165634 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. 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: -218.727223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.727223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.249112 (E_RNA) where: Base-Base interactions energy: -151.808 where: short stacking energy: -58.616 Base-Backbone interact. energy: 0.149 local terms energy: -73.590851 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -218.115565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.115565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.764907 (E_RNA) where: Base-Base interactions energy: -148.453 where: short stacking energy: -57.988 Base-Backbone interact. energy: -0.906 local terms energy: -73.405775 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -7.811 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -334.607335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.607335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.653720 (E_RNA) where: Base-Base interactions energy: -241.919 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.972 local terms energy: -91.762429 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -327.393855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.393855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.437674 (E_RNA) where: Base-Base interactions energy: -234.855 where: short stacking energy: -93.797 Base-Backbone interact. energy: -0.810 local terms energy: -91.772851 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -299.692007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.692007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.796405 (E_RNA) where: Base-Base interactions energy: -216.788 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.606 local terms energy: -82.402245 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -16.852 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: 2 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -273.399075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.399075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.867830 (E_RNA) where: Base-Base interactions energy: -199.030 where: short stacking energy: -79.633 Base-Backbone interact. energy: -0.402 local terms energy: -74.435740 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -269.966677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.966677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.128564 (E_RNA) where: Base-Base interactions energy: -195.794 where: short stacking energy: -74.080 Base-Backbone interact. energy: 0.330 local terms energy: -74.664528 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -269.725122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.725122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.943695 (E_RNA) where: Base-Base interactions energy: -191.813 where: short stacking energy: -68.085 Base-Backbone interact. energy: 0.705 local terms energy: -78.835687 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -206.158582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.158582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.788753 (E_RNA) where: Base-Base interactions energy: -151.319 where: short stacking energy: -60.231 Base-Backbone interact. energy: -2.516 local terms energy: -57.954371 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -8.192 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -214.526372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.526372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.629022 (E_RNA) where: Base-Base interactions energy: -145.227 where: short stacking energy: -58.994 Base-Backbone interact. energy: 1.309 local terms energy: -74.711347 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -334.278551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.278551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.297968 (E_RNA) where: Base-Base interactions energy: -237.471 where: short stacking energy: -93.966 Base-Backbone interact. energy: -1.131 local terms energy: -95.695969 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -332.531920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.531920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.716304 (E_RNA) where: Base-Base interactions energy: -241.633 where: short stacking energy: -98.867 Base-Backbone interact. energy: 2.816 local terms energy: -93.899548 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -297.842521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.842521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.927111 (E_RNA) where: Base-Base interactions energy: -214.137 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.589 local terms energy: -83.201166 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -17.739 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: 7 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -277.294999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.294999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.382240 (E_RNA) where: Base-Base interactions energy: -206.365 where: short stacking energy: -65.958 Base-Backbone interact. energy: 2.222 local terms energy: -73.239070 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -265.832915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.832915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.048707 (E_RNA) where: Base-Base interactions energy: -185.803 where: short stacking energy: -72.688 Base-Backbone interact. energy: -1.313 local terms energy: -78.932320 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -271.873462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.873462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.116550 (E_RNA) where: Base-Base interactions energy: -190.111 where: short stacking energy: -61.942 Base-Backbone interact. energy: -0.559 local terms energy: -81.446725 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -217.129925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.129925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.002042 (E_RNA) where: Base-Base interactions energy: -146.586 where: short stacking energy: -59.162 Base-Backbone interact. energy: -1.507 local terms energy: -69.909125 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -12.234 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: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -201.540248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.540248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.243953 (E_RNA) where: Base-Base interactions energy: -145.377 where: short stacking energy: -66.135 Base-Backbone interact. energy: -0.306 local terms energy: -64.560272 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 8.704 (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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -341.290067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.290067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.318954 (E_RNA) where: Base-Base interactions energy: -241.892 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.370 local terms energy: -99.056840 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -325.435182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.435182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.676898 (E_RNA) where: Base-Base interactions energy: -236.950 where: short stacking energy: -88.417 Base-Backbone interact. energy: 0.025 local terms energy: -88.751913 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -19.991 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: 1 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -300.405574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.405574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.499397 (E_RNA) where: Base-Base interactions energy: -225.786 where: short stacking energy: -90.840 Base-Backbone interact. energy: 2.400 local terms energy: -77.113453 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -17.920 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: 116 Temperature: 1.092857 Total energy: -275.259448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.259448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.308014 (E_RNA) where: Base-Base interactions energy: -202.491 where: short stacking energy: -71.325 Base-Backbone interact. energy: 1.583 local terms energy: -74.400357 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -13.795 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: 116 Temperature: 1.157143 Total energy: -275.296888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.296888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.544829 (E_RNA) where: Base-Base interactions energy: -198.828 where: short stacking energy: -75.120 Base-Backbone interact. energy: 0.174 local terms energy: -76.891171 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -16.979 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: 2 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -238.259270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.259270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.736846 (E_RNA) where: Base-Base interactions energy: -162.772 where: short stacking energy: -53.703 Base-Backbone interact. energy: 0.483 local terms energy: -76.448133 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -228.039474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.039474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.547253 (E_RNA) where: Base-Base interactions energy: -159.526 where: short stacking energy: -58.813 Base-Backbone interact. energy: 0.008 local terms energy: -73.029727 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -221.754147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.754147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.434696 (E_RNA) where: Base-Base interactions energy: -161.799 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.586 local terms energy: -64.050511 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 4.681 (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: 117 Temperature: 0.900000 Total energy: -317.719305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.719305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.765141 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.782 local terms energy: -92.070786 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -330.963544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.963544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.963544 (E_RNA) where: Base-Base interactions energy: -232.589 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.639 local terms energy: -97.735973 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -299.218702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.218702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.433434 (E_RNA) where: Base-Base interactions energy: -228.505 where: short stacking energy: -89.999 Base-Backbone interact. energy: -1.056 local terms energy: -69.873164 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -274.976920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.976920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.097299 (E_RNA) where: Base-Base interactions energy: -191.391 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.505 local terms energy: -83.201572 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -10.739 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: 7 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -280.727325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.727325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.747202 (E_RNA) where: Base-Base interactions energy: -196.302 where: short stacking energy: -74.462 Base-Backbone interact. energy: 0.927 local terms energy: -85.372561 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -249.030931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.030931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.323691 (E_RNA) where: Base-Base interactions energy: -188.556 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.776 local terms energy: -59.991577 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -1.650 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -248.884977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.884977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.250307 (E_RNA) where: Base-Base interactions energy: -187.131 where: short stacking energy: -67.707 Base-Backbone interact. energy: -0.273 local terms energy: -61.845912 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -12.137 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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -209.311427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.311427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.151537 (E_RNA) where: Base-Base interactions energy: -142.988 where: short stacking energy: -54.287 Base-Backbone interact. energy: 0.059 local terms energy: -68.222898 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -339.722055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.722055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.739819 (E_RNA) where: Base-Base interactions energy: -246.521 where: short stacking energy: -92.561 Base-Backbone interact. energy: 1.405 local terms energy: -94.623784 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -330.913158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.913158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.201041 (E_RNA) where: Base-Base interactions energy: -234.022 where: short stacking energy: -90.482 Base-Backbone interact. energy: -0.014 local terms energy: -97.164796 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -303.230245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.230245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.262290 (E_RNA) where: Base-Base interactions energy: -222.911 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.491 local terms energy: -79.860397 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -18.778 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: 118 Temperature: 1.092857 Total energy: -270.582681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.582681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.867005 (E_RNA) where: Base-Base interactions energy: -194.328 where: short stacking energy: -74.847 Base-Backbone interact. energy: 0.059 local terms energy: -76.598127 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -283.528354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.845175 (E_RNA) where: Base-Base interactions energy: -196.102 where: short stacking energy: -75.020 Base-Backbone interact. energy: 0.120 local terms energy: -87.863247 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -20.726 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: 3 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -267.881239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.881239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384779 (E_RNA) where: Base-Base interactions energy: -198.038 where: short stacking energy: -68.136 Base-Backbone interact. energy: -2.526 local terms energy: -67.820379 where: bonds (distance) C4'-P energy: -4.466 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -232.729913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.729913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.851081 (E_RNA) where: Base-Base interactions energy: -162.431 where: short stacking energy: -54.970 Base-Backbone interact. energy: 0.880 local terms energy: -78.299419 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -202.663813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.663813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.042687 (E_RNA) where: Base-Base interactions energy: -145.269 where: short stacking energy: -51.691 Base-Backbone interact. energy: 2.140 local terms energy: -60.913216 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -334.511304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.511304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.690831 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -93.394 Base-Backbone interact. energy: -0.287 local terms energy: -92.456300 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -326.016043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.016043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.024437 (E_RNA) where: Base-Base interactions energy: -235.006 where: short stacking energy: -89.119 Base-Backbone interact. energy: -0.323 local terms energy: -90.695318 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -22.014 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: 119 Temperature: 1.028571 Total energy: -307.235499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.235499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.387220 (E_RNA) where: Base-Base interactions energy: -223.078 where: short stacking energy: -86.926 Base-Backbone interact. energy: -0.230 local terms energy: -84.079549 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -21.365 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: 7 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -285.021843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.021843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.163961 (E_RNA) where: Base-Base interactions energy: -203.044 where: short stacking energy: -77.732 Base-Backbone interact. energy: 0.625 local terms energy: -82.745239 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -282.094847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.094847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.447909 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.348 local terms energy: -82.745407 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -240.914627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.914627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.247930 (E_RNA) where: Base-Base interactions energy: -176.426 where: short stacking energy: -62.477 Base-Backbone interact. energy: -1.148 local terms energy: -68.673756 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -259.381066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.381066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.498446 (E_RNA) where: Base-Base interactions energy: -192.358 where: short stacking energy: -68.406 Base-Backbone interact. energy: -1.165 local terms energy: -65.975844 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -5.708 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -201.713063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.713063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.297270 (E_RNA) where: Base-Base interactions energy: -142.121 where: short stacking energy: -61.827 Base-Backbone interact. energy: 0.256 local terms energy: -62.432414 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -319.252900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.252900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.516926 (E_RNA) where: Base-Base interactions energy: -233.447 where: short stacking energy: -89.599 Base-Backbone interact. energy: 0.863 local terms energy: -86.932482 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -326.412845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.412845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.431813 (E_RNA) where: Base-Base interactions energy: -237.357 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.675 local terms energy: -88.399031 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -295.729734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.729734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.825601 (E_RNA) where: Base-Base interactions energy: -210.641 where: short stacking energy: -88.274 Base-Backbone interact. energy: 0.079 local terms energy: -85.264001 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -18.312 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: 1 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -311.023448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.023448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.446162 (E_RNA) where: Base-Base interactions energy: -216.621 where: short stacking energy: -90.747 Base-Backbone interact. energy: 0.042 local terms energy: -94.867499 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -269.567375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.567375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.679399 (E_RNA) where: Base-Base interactions energy: -187.099 where: short stacking energy: -78.258 Base-Backbone interact. energy: 0.712 local terms energy: -83.291771 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -14.441 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: 2 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -244.095516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.095516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.442899 (E_RNA) where: Base-Base interactions energy: -172.013 where: short stacking energy: -65.880 Base-Backbone interact. energy: -0.289 local terms energy: -72.140878 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -230.211596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.211596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.626999 (E_RNA) where: Base-Base interactions energy: -163.785 where: short stacking energy: -64.901 Base-Backbone interact. energy: 0.510 local terms energy: -74.351801 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -258.269314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.269314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.498851 (E_RNA) where: Base-Base interactions energy: -184.930 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.881 local terms energy: -72.687980 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -11.771 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -329.083406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.083406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.150064 (E_RNA) where: Base-Base interactions energy: -241.814 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.460 local terms energy: -86.876080 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -322.395696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.395696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.411581 (E_RNA) where: Base-Base interactions energy: -230.663 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.688 local terms energy: -91.060157 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -289.228111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.228111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.328596 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -78.610 Base-Backbone interact. energy: 0.157 local terms energy: -88.390478 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -17.789 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: 1 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -297.933642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.933642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.327560 (E_RNA) where: Base-Base interactions energy: -222.627 where: short stacking energy: -80.836 Base-Backbone interact. energy: -0.160 local terms energy: -75.540338 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -254.244410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.244410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.251185 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -73.953 Base-Backbone interact. energy: -1.277 local terms energy: -65.132734 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -11.254 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: 2 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -254.890991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.890991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.067393 (E_RNA) where: Base-Base interactions energy: -174.035 where: short stacking energy: -63.867 Base-Backbone interact. energy: -2.289 local terms energy: -78.743080 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -12.460 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: 4 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -239.232119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.232119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.920383 (E_RNA) where: Base-Base interactions energy: -162.798 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.750 local terms energy: -77.372215 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -18.328 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -235.601659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.601659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.742649 (E_RNA) where: Base-Base interactions energy: -174.709 where: short stacking energy: -63.969 Base-Backbone interact. energy: 1.540 local terms energy: -62.573996 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -332.388584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.388584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477547 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.812 local terms energy: -89.887894 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -21.797 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: 122 Temperature: 0.964286 Total energy: -325.834878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.834878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.921857 (E_RNA) where: Base-Base interactions energy: -243.854 where: short stacking energy: -91.464 Base-Backbone interact. energy: 0.226 local terms energy: -82.293956 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -18.361 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: 7 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -288.752481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.752481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.900300 (E_RNA) where: Base-Base interactions energy: -202.505 where: short stacking energy: -73.660 Base-Backbone interact. energy: 0.046 local terms energy: -86.441633 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -18.372 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: 1 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -295.945402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.945402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.286582 (E_RNA) where: Base-Base interactions energy: -218.507 where: short stacking energy: -81.721 Base-Backbone interact. energy: 0.350 local terms energy: -78.128989 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -244.194200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.194200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.972661 (E_RNA) where: Base-Base interactions energy: -170.134 where: short stacking energy: -62.689 Base-Backbone interact. energy: -1.351 local terms energy: -73.487542 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -243.270623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.270623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.384813 (E_RNA) where: Base-Base interactions energy: -168.443 where: short stacking energy: -69.255 Base-Backbone interact. energy: -0.986 local terms energy: -73.955226 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -219.840831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.840831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.593852 (E_RNA) where: Base-Base interactions energy: -149.810 where: short stacking energy: -60.705 Base-Backbone interact. energy: -0.373 local terms energy: -76.410586 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -13.367 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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -214.220377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.220377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.322142 (E_RNA) where: Base-Base interactions energy: -160.994 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.590 local terms energy: -53.737881 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -10.478 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -0.934 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 1.102 (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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -331.257784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.257784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.268322 (E_RNA) where: Base-Base interactions energy: -237.354 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.695 local terms energy: -93.219066 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -21.501 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: 123 Temperature: 0.964286 Total energy: -318.864921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.864921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.947397 (E_RNA) where: Base-Base interactions energy: -237.843 where: short stacking energy: -86.193 Base-Backbone interact. energy: 0.348 local terms energy: -81.452739 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -289.734482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.734482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.791827 (E_RNA) where: Base-Base interactions energy: -203.207 where: short stacking energy: -79.047 Base-Backbone interact. energy: 0.843 local terms energy: -87.427920 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -17.439 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: 2 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -252.334162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.334162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.399554 (E_RNA) where: Base-Base interactions energy: -177.760 where: short stacking energy: -67.796 Base-Backbone interact. energy: -0.715 local terms energy: -73.924127 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -295.590906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.590906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.756667 (E_RNA) where: Base-Base interactions energy: -211.034 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.330 local terms energy: -84.393001 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -242.161127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.161127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.312267 (E_RNA) where: Base-Base interactions energy: -168.921 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.488 local terms energy: -73.903696 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -15.224 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -247.673620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.673620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.746942 (E_RNA) where: Base-Base interactions energy: -177.214 where: short stacking energy: -61.241 Base-Backbone interact. energy: 2.486 local terms energy: -73.018473 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -14.786 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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -216.116940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.116940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.654503 (E_RNA) where: Base-Base interactions energy: -160.095 where: short stacking energy: -67.214 Base-Backbone interact. energy: -0.495 local terms energy: -57.063977 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -2.510 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -327.875797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.875797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.186857 (E_RNA) where: Base-Base interactions energy: -238.607 where: short stacking energy: -95.407 Base-Backbone interact. energy: -0.388 local terms energy: -89.191908 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -320.932995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.932995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.950234 (E_RNA) where: Base-Base interactions energy: -234.045 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.403 local terms energy: -86.502877 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -298.037489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.037489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.412628 (E_RNA) where: Base-Base interactions energy: -211.599 where: short stacking energy: -77.695 Base-Backbone interact. energy: 1.600 local terms energy: -88.413328 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -270.541222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.541222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.589528 (E_RNA) where: Base-Base interactions energy: -188.366 where: short stacking energy: -71.863 Base-Backbone interact. energy: -0.429 local terms energy: -81.795222 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -299.154053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.154053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.393214 (E_RNA) where: Base-Base interactions energy: -218.655 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.312 local terms energy: -80.427052 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -248.600551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.600551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.092386 (E_RNA) where: Base-Base interactions energy: -177.016 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.222 local terms energy: -71.854596 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -229.783984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.783984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.604647 (E_RNA) where: Base-Base interactions energy: -164.300 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.167 local terms energy: -68.137334 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -8.275 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -258.347395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.347395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.707572 (E_RNA) where: Base-Base interactions energy: -197.508 where: short stacking energy: -73.525 Base-Backbone interact. energy: 0.850 local terms energy: -62.050250 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -10.948 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -338.161884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.161884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.427682 (E_RNA) where: Base-Base interactions energy: -245.484 where: short stacking energy: -96.578 Base-Backbone interact. energy: 0.123 local terms energy: -93.066638 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -326.586119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.586119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.950194 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.588 local terms energy: -91.756337 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -278.052488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.052488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.445657 (E_RNA) where: Base-Base interactions energy: -205.862 where: short stacking energy: -77.657 Base-Backbone interact. energy: 0.168 local terms energy: -72.751866 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -3.631 tors. eta vs tors. theta energy: -17.904 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -308.018968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.018968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.276635 (E_RNA) where: Base-Base interactions energy: -222.935 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.354 local terms energy: -84.987896 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -20.279 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: 125 Temperature: 1.157143 Total energy: -268.743957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.743957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.018629 (E_RNA) where: Base-Base interactions energy: -201.807 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.865 local terms energy: -66.347170 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -236.180526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.180526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235691 (E_RNA) where: Base-Base interactions energy: -159.830 where: short stacking energy: -60.327 Base-Backbone interact. energy: 1.676 local terms energy: -80.081084 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -14.258 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -208.798098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.798098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.926267 (E_RNA) where: Base-Base interactions energy: -149.147 where: short stacking energy: -56.659 Base-Backbone interact. energy: 1.299 local terms energy: -65.078578 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -268.847864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.847864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.162248 (E_RNA) where: Base-Base interactions energy: -194.236 where: short stacking energy: -70.803 Base-Backbone interact. energy: 3.187 local terms energy: -78.112833 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -339.429543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.429543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.430173 (E_RNA) where: Base-Base interactions energy: -249.144 where: short stacking energy: -94.009 Base-Backbone interact. energy: -0.314 local terms energy: -89.972033 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -22.445 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: 126 Temperature: 0.964286 Total energy: -321.441365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.441365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.521776 (E_RNA) where: Base-Base interactions energy: -230.578 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.775 local terms energy: -90.168681 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -305.203601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.203601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.473308 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.398 local terms energy: -80.560694 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -18.338 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: 7 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -272.595754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.595754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.600088 (E_RNA) where: Base-Base interactions energy: -196.940 where: short stacking energy: -70.366 Base-Backbone interact. energy: -0.542 local terms energy: -76.118577 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -12.298 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -283.892196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.892196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.190369 (E_RNA) where: Base-Base interactions energy: -197.989 where: short stacking energy: -78.657 Base-Backbone interact. energy: 0.082 local terms energy: -86.282886 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -19.111 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -247.206467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.206467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.206467 (E_RNA) where: Base-Base interactions energy: -180.546 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.109 local terms energy: -66.551757 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -266.088198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.088198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.264742 (E_RNA) where: Base-Base interactions energy: -184.703 where: short stacking energy: -71.164 Base-Backbone interact. energy: 2.466 local terms energy: -84.027697 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -217.297167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.297167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.502974 (E_RNA) where: Base-Base interactions energy: -144.771 where: short stacking energy: -58.929 Base-Backbone interact. energy: 0.049 local terms energy: -75.780679 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -334.096463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.096463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.128826 (E_RNA) where: Base-Base interactions energy: -229.610 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.467 local terms energy: -104.051293 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -321.250851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.250851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.308529 (E_RNA) where: Base-Base interactions energy: -230.428 where: short stacking energy: -86.648 Base-Backbone interact. energy: 0.119 local terms energy: -90.999339 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -320.191600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.191600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.312941 (E_RNA) where: Base-Base interactions energy: -229.579 where: short stacking energy: -87.217 Base-Backbone interact. energy: -0.292 local terms energy: -90.441992 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -23.095 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: 127 Temperature: 1.092857 Total energy: -282.879930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.879930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.359392 (E_RNA) where: Base-Base interactions energy: -201.578 where: short stacking energy: -76.783 Base-Backbone interact. energy: -0.402 local terms energy: -81.379855 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -275.673763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.673763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.892115 (E_RNA) where: Base-Base interactions energy: -203.134 where: short stacking energy: -80.286 Base-Backbone interact. energy: 0.772 local terms energy: -73.530318 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -14.949 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: 6 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -286.439967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.439967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.573159 (E_RNA) where: Base-Base interactions energy: -199.666 where: short stacking energy: -76.874 Base-Backbone interact. energy: -0.077 local terms energy: -86.830010 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -223.845538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.845538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.052101 (E_RNA) where: Base-Base interactions energy: -160.335 where: short stacking energy: -58.723 Base-Backbone interact. energy: -1.355 local terms energy: -62.361789 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -218.189877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.189877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.431113 (E_RNA) where: Base-Base interactions energy: -143.067 where: short stacking energy: -58.089 Base-Backbone interact. energy: -0.662 local terms energy: -77.702074 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -337.487409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.487409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.579372 (E_RNA) where: Base-Base interactions energy: -238.529 where: short stacking energy: -95.598 Base-Backbone interact. energy: -0.297 local terms energy: -98.753860 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -309.833966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.833966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.930905 (E_RNA) where: Base-Base interactions energy: -222.784 where: short stacking energy: -84.333 Base-Backbone interact. energy: -0.606 local terms energy: -86.540675 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -19.288 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: 5 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -320.572947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.572947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.958950 (E_RNA) where: Base-Base interactions energy: -236.020 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.543 local terms energy: -84.395575 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -21.133 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: 2 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -272.464531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.464531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.532737 (E_RNA) where: Base-Base interactions energy: -200.541 where: short stacking energy: -74.359 Base-Backbone interact. energy: -0.862 local terms energy: -71.129880 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -15.289 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: 128 Temperature: 1.157143 Total energy: -275.481195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.481195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.501259 (E_RNA) where: Base-Base interactions energy: -199.331 where: short stacking energy: -71.690 Base-Backbone interact. energy: 3.961 local terms energy: -80.131287 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -267.276651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.276651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.320266 (E_RNA) where: Base-Base interactions energy: -194.723 where: short stacking energy: -73.709 Base-Backbone interact. energy: 0.211 local terms energy: -72.808166 where: bonds (distance) C4'-P energy: -10.173 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -17.275 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: 4 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -224.094835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.094835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.044865 (E_RNA) where: Base-Base interactions energy: -157.771 where: short stacking energy: -64.976 Base-Backbone interact. energy: 0.962 local terms energy: -73.236416 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -228.515000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.515000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.881665 (E_RNA) where: Base-Base interactions energy: -160.110 where: short stacking energy: -59.146 Base-Backbone interact. energy: -0.602 local terms energy: -68.169285 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -343.338431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.338431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.478971 (E_RNA) where: Base-Base interactions energy: -239.175 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.157 local terms energy: -104.147013 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -330.998304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.998304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.030188 (E_RNA) where: Base-Base interactions energy: -235.431 where: short stacking energy: -99.492 Base-Backbone interact. energy: -0.519 local terms energy: -95.079576 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -293.082171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.082171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.150115 (E_RNA) where: Base-Base interactions energy: -210.243 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.310 local terms energy: -82.597455 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -18.006 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: 129 Temperature: 1.092857 Total energy: -291.916399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.916399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.108451 (E_RNA) where: Base-Base interactions energy: -206.499 where: short stacking energy: -74.387 Base-Backbone interact. energy: -1.563 local terms energy: -84.046811 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -14.926 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: 2 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -271.691828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.691828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.826533 (E_RNA) where: Base-Base interactions energy: -195.464 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.969 local terms energy: -75.393143 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -12.577 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: 7 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -261.865511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.865511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.267929 (E_RNA) where: Base-Base interactions energy: -185.338 where: short stacking energy: -67.542 Base-Backbone interact. energy: 1.905 local terms energy: -78.835150 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -193.038504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.038504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.052404 (E_RNA) where: Base-Base interactions energy: -139.560 where: short stacking energy: -54.565 Base-Backbone interact. energy: 5.998 local terms energy: -64.490051 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -218.441606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.441606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.762810 (E_RNA) where: Base-Base interactions energy: -164.152 where: short stacking energy: -51.692 Base-Backbone interact. energy: -1.047 local terms energy: -53.564339 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -335.905489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.905489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.919829 (E_RNA) where: Base-Base interactions energy: -239.274 where: short stacking energy: -92.750 Base-Backbone interact. energy: -0.241 local terms energy: -96.404684 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -330.031234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.202583 (E_RNA) where: Base-Base interactions energy: -235.709 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.860 local terms energy: -93.634020 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -295.894526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.894526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.963067 (E_RNA) where: Base-Base interactions energy: -213.811 where: short stacking energy: -76.825 Base-Backbone interact. energy: 0.973 local terms energy: -83.124380 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -15.959 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: 130 Temperature: 1.092857 Total energy: -291.046504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.046504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.227028 (E_RNA) where: Base-Base interactions energy: -207.596 where: short stacking energy: -76.018 Base-Backbone interact. energy: -0.214 local terms energy: -83.416717 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -267.722900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.722900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.874206 (E_RNA) where: Base-Base interactions energy: -198.843 where: short stacking energy: -69.106 Base-Backbone interact. energy: -0.321 local terms energy: -68.709809 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -10.464 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: 7 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -282.108401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.108401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.296537 (E_RNA) where: Base-Base interactions energy: -195.376 where: short stacking energy: -74.040 Base-Backbone interact. energy: 2.959 local terms energy: -89.879503 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -219.707808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.707808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.229069 (E_RNA) where: Base-Base interactions energy: -152.422 where: short stacking energy: -45.105 Base-Backbone interact. energy: -2.394 local terms energy: -65.412767 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -191.240567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.240567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.109872 (E_RNA) where: Base-Base interactions energy: -141.649 where: short stacking energy: -52.062 Base-Backbone interact. energy: -0.391 local terms energy: -53.069866 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -339.210211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.210211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.286819 (E_RNA) where: Base-Base interactions energy: -240.497 where: short stacking energy: -96.735 Base-Backbone interact. energy: -0.498 local terms energy: -98.292160 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -308.176174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.176174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.203905 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -85.920 Base-Backbone interact. energy: 2.086 local terms energy: -85.606764 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -15.156 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: 5 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -326.522168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.522168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728352 (E_RNA) where: Base-Base interactions energy: -246.644 where: short stacking energy: -99.465 Base-Backbone interact. energy: -0.673 local terms energy: -79.411805 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -20.113 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: 2 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -274.375517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.375517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.573878 (E_RNA) where: Base-Base interactions energy: -195.818 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.141 local terms energy: -78.614712 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -296.249740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.249740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.500778 (E_RNA) where: Base-Base interactions energy: -220.261 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.282 local terms energy: -75.957184 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -232.516320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.516320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.714704 (E_RNA) where: Base-Base interactions energy: -159.624 where: short stacking energy: -55.562 Base-Backbone interact. energy: -0.845 local terms energy: -72.244939 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -11.945 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: 7 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -265.655747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.830042 (E_RNA) where: Base-Base interactions energy: -187.392 where: short stacking energy: -73.305 Base-Backbone interact. energy: 3.272 local terms energy: -81.709997 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -175.823327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.823327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.580713 (E_RNA) where: Base-Base interactions energy: -111.958 where: short stacking energy: -40.144 Base-Backbone interact. energy: 3.669 local terms energy: -76.291957 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 8.757 (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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -335.639910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.639910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.747515 (E_RNA) where: Base-Base interactions energy: -232.099 where: short stacking energy: -91.809 Base-Backbone interact. energy: -0.832 local terms energy: -102.816358 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -26.760 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: 6 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -304.122584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.122584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.132125 (E_RNA) where: Base-Base interactions energy: -216.144 where: short stacking energy: -79.017 Base-Backbone interact. energy: -0.171 local terms energy: -87.817251 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -14.462 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: 5 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -305.897752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.897752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.093317 (E_RNA) where: Base-Base interactions energy: -220.959 where: short stacking energy: -82.323 Base-Backbone interact. energy: 0.389 local terms energy: -85.523074 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -19.727 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: 132 Temperature: 1.092857 Total energy: -269.293436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.293436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.363220 (E_RNA) where: Base-Base interactions energy: -188.137 where: short stacking energy: -65.732 Base-Backbone interact. energy: -1.229 local terms energy: -79.997044 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -296.867356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.867356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.923656 (E_RNA) where: Base-Base interactions energy: -223.671 where: short stacking energy: -73.114 Base-Backbone interact. energy: 1.049 local terms energy: -74.301548 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -232.211320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.211320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.425472 (E_RNA) where: Base-Base interactions energy: -175.781 where: short stacking energy: -54.079 Base-Backbone interact. energy: -2.126 local terms energy: -62.518253 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -254.099187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.099187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.181718 (E_RNA) where: Base-Base interactions energy: -185.081 where: short stacking energy: -64.942 Base-Backbone interact. energy: 0.319 local terms energy: -69.419981 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -13.948 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: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -204.063074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.063074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.927897 (E_RNA) where: Base-Base interactions energy: -134.667 where: short stacking energy: -48.084 Base-Backbone interact. energy: 0.254 local terms energy: -76.514534 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -337.827780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.827780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.925600 (E_RNA) where: Base-Base interactions energy: -241.195 where: short stacking energy: -101.013 Base-Backbone interact. energy: -0.469 local terms energy: -96.262417 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -318.722627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.722627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.773301 (E_RNA) where: Base-Base interactions energy: -232.342 where: short stacking energy: -88.719 Base-Backbone interact. energy: -0.225 local terms energy: -86.205839 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -19.416 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: 6 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -295.399362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.399362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.593066 (E_RNA) where: Base-Base interactions energy: -218.054 where: short stacking energy: -76.988 Base-Backbone interact. energy: -0.640 local terms energy: -76.899551 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -13.288 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: 133 Temperature: 1.092857 Total energy: -310.244664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.244664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.422946 (E_RNA) where: Base-Base interactions energy: -225.409 where: short stacking energy: -78.059 Base-Backbone interact. energy: -1.232 local terms energy: -83.782117 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -277.700535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.700535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.700535 (E_RNA) where: Base-Base interactions energy: -198.403 where: short stacking energy: -78.976 Base-Backbone interact. energy: 0.618 local terms energy: -79.915659 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -274.466357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.466357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.558522 (E_RNA) where: Base-Base interactions energy: -199.315 where: short stacking energy: -76.633 Base-Backbone interact. energy: 0.866 local terms energy: -76.108691 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -13.472 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: 3 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -242.106956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.106956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.255412 (E_RNA) where: Base-Base interactions energy: -175.002 where: short stacking energy: -54.674 Base-Backbone interact. energy: -2.090 local terms energy: -65.162860 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -3.653 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: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -190.306638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.306638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.920180 (E_RNA) where: Base-Base interactions energy: -132.491 where: short stacking energy: -53.035 Base-Backbone interact. energy: -0.153 local terms energy: -69.276221 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 11.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -337.049505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.049505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.135905 (E_RNA) where: Base-Base interactions energy: -235.114 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.659 local terms energy: -101.363659 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -27.022 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: 134 Temperature: 0.964286 Total energy: -319.400899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.400899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.588143 (E_RNA) where: Base-Base interactions energy: -231.410 where: short stacking energy: -92.292 Base-Backbone interact. energy: -0.605 local terms energy: -87.572525 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -314.333665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.333665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.482905 (E_RNA) where: Base-Base interactions energy: -223.731 where: short stacking energy: -80.725 Base-Backbone interact. energy: -0.251 local terms energy: -90.500865 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -17.998 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: 6 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -288.095322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.095322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.366967 (E_RNA) where: Base-Base interactions energy: -206.811 where: short stacking energy: -74.663 Base-Backbone interact. energy: 0.542 local terms energy: -82.098079 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -15.516 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: 7 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -280.885953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.885953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.274861 (E_RNA) where: Base-Base interactions energy: -199.006 where: short stacking energy: -75.510 Base-Backbone interact. energy: 1.706 local terms energy: -83.974996 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -282.534310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.534310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.539825 (E_RNA) where: Base-Base interactions energy: -202.114 where: short stacking energy: -80.638 Base-Backbone interact. energy: 0.533 local terms energy: -80.958615 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -222.042461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.042461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.544721 (E_RNA) where: Base-Base interactions energy: -160.563 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.478 local terms energy: -70.503987 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 9.502 (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: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -201.964592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.964592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.672782 (E_RNA) where: Base-Base interactions energy: -135.091 where: short stacking energy: -59.541 Base-Backbone interact. energy: -0.338 local terms energy: -76.243576 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -345.010025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.010025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.061977 (E_RNA) where: Base-Base interactions energy: -242.699 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.278 local terms energy: -102.085259 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -23.771 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: 1 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -308.266087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.266087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.344628 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -88.882 Base-Backbone interact. energy: -0.368 local terms energy: -86.045293 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -311.598685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.598685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.801758 (E_RNA) where: Base-Base interactions energy: -230.153 where: short stacking energy: -85.945 Base-Backbone interact. energy: 1.522 local terms energy: -83.169863 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -289.776997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.776997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.945863 (E_RNA) where: Base-Base interactions energy: -207.711 where: short stacking energy: -74.746 Base-Backbone interact. energy: 2.150 local terms energy: -84.384584 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -15.971 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: 6 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -286.224653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.224653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.269338 (E_RNA) where: Base-Base interactions energy: -207.880 where: short stacking energy: -77.817 Base-Backbone interact. energy: 0.182 local terms energy: -78.571553 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -265.906629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.906629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.276629 (E_RNA) where: Base-Base interactions energy: -194.742 where: short stacking energy: -79.935 Base-Backbone interact. energy: 1.821 local terms energy: -73.355519 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -19.723 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -238.672753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.672753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.693817 (E_RNA) where: Base-Base interactions energy: -170.101 where: short stacking energy: -59.016 Base-Backbone interact. energy: -0.313 local terms energy: -68.279724 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -184.896430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.896430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.834076 (E_RNA) where: Base-Base interactions energy: -119.279 where: short stacking energy: -49.791 Base-Backbone interact. energy: -1.129 local terms energy: -70.425977 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -1.918 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -325.850734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.850734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.884960 (E_RNA) where: Base-Base interactions energy: -239.941 where: short stacking energy: -94.310 Base-Backbone interact. energy: -0.366 local terms energy: -85.578500 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -21.103 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: 136 Temperature: 0.964286 Total energy: -324.637836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.637836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.791179 (E_RNA) where: Base-Base interactions energy: -228.258 where: short stacking energy: -98.690 Base-Backbone interact. energy: -0.201 local terms energy: -96.331756 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -24.481 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: 5 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -307.171778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.171778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.244842 (E_RNA) where: Base-Base interactions energy: -226.428 where: short stacking energy: -89.915 Base-Backbone interact. energy: 4.728 local terms energy: -85.545050 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -300.630700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.630700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.891099 (E_RNA) where: Base-Base interactions energy: -208.606 where: short stacking energy: -82.766 Base-Backbone interact. energy: 0.903 local terms energy: -93.188871 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -274.118602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.118602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.329430 (E_RNA) where: Base-Base interactions energy: -196.912 where: short stacking energy: -75.243 Base-Backbone interact. energy: -0.115 local terms energy: -77.302619 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -268.361334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.361334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.407779 (E_RNA) where: Base-Base interactions energy: -195.260 where: short stacking energy: -61.872 Base-Backbone interact. energy: 0.804 local terms energy: -73.952093 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -10.968 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: 4 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -182.706636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.706636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.791781 (E_RNA) where: Base-Base interactions energy: -120.557 where: short stacking energy: -44.075 Base-Backbone interact. energy: -0.328 local terms energy: -67.906440 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -225.189234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.189234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.395584 (E_RNA) where: Base-Base interactions energy: -162.258 where: short stacking energy: -56.607 Base-Backbone interact. energy: -0.342 local terms energy: -62.795480 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -327.084544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.084544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.214170 (E_RNA) where: Base-Base interactions energy: -236.668 where: short stacking energy: -93.939 Base-Backbone interact. energy: -0.455 local terms energy: -90.091566 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -21.766 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: 137 Temperature: 0.964286 Total energy: -318.465721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.465721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.702677 (E_RNA) where: Base-Base interactions energy: -225.175 where: short stacking energy: -78.341 Base-Backbone interact. energy: 0.131 local terms energy: -93.658475 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -317.797277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.797277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.884482 (E_RNA) where: Base-Base interactions energy: -230.263 where: short stacking energy: -91.832 Base-Backbone interact. energy: -0.692 local terms energy: -86.929663 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -20.946 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: 7 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -289.473097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.473097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.798900 (E_RNA) where: Base-Base interactions energy: -209.838 where: short stacking energy: -79.764 Base-Backbone interact. energy: 1.723 local terms energy: -81.683828 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -18.365 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: 2 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -258.713495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.713495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.912361 (E_RNA) where: Base-Base interactions energy: -189.375 where: short stacking energy: -66.004 Base-Backbone interact. energy: -0.781 local terms energy: -68.755890 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -259.635282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.635282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.696174 (E_RNA) where: Base-Base interactions energy: -188.084 where: short stacking energy: -67.843 Base-Backbone interact. energy: 1.755 local terms energy: -73.366993 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -222.987389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.987389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.354265 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -45.712 Base-Backbone interact. energy: -2.049 local terms energy: -80.426030 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -221.294752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.294752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.531187 (E_RNA) where: Base-Base interactions energy: -159.871 where: short stacking energy: -57.722 Base-Backbone interact. energy: 0.710 local terms energy: -62.369714 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -8.277 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -324.423542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.423542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.667461 (E_RNA) where: Base-Base interactions energy: -230.182 where: short stacking energy: -89.743 Base-Backbone interact. energy: -1.299 local terms energy: -93.186207 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -22.886 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: 138 Temperature: 0.964286 Total energy: -315.719320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.719320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.950455 (E_RNA) where: Base-Base interactions energy: -226.695 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.347 local terms energy: -88.908700 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -312.564716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.564716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.691991 (E_RNA) where: Base-Base interactions energy: -224.340 where: short stacking energy: -86.623 Base-Backbone interact. energy: -0.376 local terms energy: -87.976318 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -20.876 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: 7 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -293.675664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.675664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.962352 (E_RNA) where: Base-Base interactions energy: -207.578 where: short stacking energy: -81.695 Base-Backbone interact. energy: 1.032 local terms energy: -87.415774 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -19.222 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: 6 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -247.558771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.558771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.974211 (E_RNA) where: Base-Base interactions energy: -177.910 where: short stacking energy: -62.060 Base-Backbone interact. energy: -0.065 local terms energy: -69.998618 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -258.757885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.757885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.962134 (E_RNA) where: Base-Base interactions energy: -186.801 where: short stacking energy: -70.233 Base-Backbone interact. energy: 2.009 local terms energy: -74.169932 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -11.766 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -219.017910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.017910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.353910 (E_RNA) where: Base-Base interactions energy: -154.735 where: short stacking energy: -60.381 Base-Backbone interact. energy: -1.121 local terms energy: -72.498287 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 9.336 (S_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: 138 Temperature: 1.350000 Total energy: -181.473931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.473931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.376887 (E_RNA) where: Base-Base interactions energy: -118.002 where: short stacking energy: -40.269 Base-Backbone interact. energy: -0.219 local terms energy: -68.155321 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -1.645 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -326.246271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.246271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.269206 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -91.474 Base-Backbone interact. energy: -1.301 local terms energy: -95.099273 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -21.563 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: 5 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -317.491888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.491888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.531021 (E_RNA) where: Base-Base interactions energy: -232.234 where: short stacking energy: -87.834 Base-Backbone interact. energy: -1.314 local terms energy: -83.982980 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -306.178316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.178316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.347213 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -81.346 Base-Backbone interact. energy: -0.227 local terms energy: -88.644371 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -270.753305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.753305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.773177 (E_RNA) where: Base-Base interactions energy: -201.594 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.254 local terms energy: -68.924824 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -10.556 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: 139 Temperature: 1.157143 Total energy: -276.062676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.062676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216641 (E_RNA) where: Base-Base interactions energy: -191.644 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.477 local terms energy: -84.095658 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -18.606 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: 2 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -256.740005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.740005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.771668 (E_RNA) where: Base-Base interactions energy: -180.421 where: short stacking energy: -58.154 Base-Backbone interact. energy: -0.747 local terms energy: -75.604275 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -13.434 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: 3 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -220.127085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.127085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.914576 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -61.309 Base-Backbone interact. energy: -1.078 local terms energy: -65.028002 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -189.422398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.422398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.918518 (E_RNA) where: Base-Base interactions energy: -133.291 where: short stacking energy: -56.132 Base-Backbone interact. energy: -0.394 local terms energy: -59.233554 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. 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: -332.041579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.041579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.280127 (E_RNA) where: Base-Base interactions energy: -231.881 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.960 local terms energy: -99.439231 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -322.442994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.442994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.658442 (E_RNA) where: Base-Base interactions energy: -232.131 where: short stacking energy: -88.568 Base-Backbone interact. energy: -1.360 local terms energy: -89.167228 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -305.574684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.574684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.614908 (E_RNA) where: Base-Base interactions energy: -220.700 where: short stacking energy: -86.749 Base-Backbone interact. energy: 1.335 local terms energy: -86.250010 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -278.954926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.954926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.046826 (E_RNA) where: Base-Base interactions energy: -201.983 where: short stacking energy: -69.383 Base-Backbone interact. energy: 2.151 local terms energy: -79.214379 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -12.135 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: 140 Temperature: 1.157143 Total energy: -272.487119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.487119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.584595 (E_RNA) where: Base-Base interactions energy: -195.519 where: short stacking energy: -76.709 Base-Backbone interact. energy: 1.322 local terms energy: -78.388086 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -15.384 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: 7 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -267.186854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.186854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.318750 (E_RNA) where: Base-Base interactions energy: -192.826 where: short stacking energy: -73.344 Base-Backbone interact. energy: 1.180 local terms energy: -75.673088 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -212.841385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.841385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.972565 (E_RNA) where: Base-Base interactions energy: -149.560 where: short stacking energy: -55.873 Base-Backbone interact. energy: -0.542 local terms energy: -65.870335 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 3.131 (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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -218.791303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.791303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.825327 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -50.624 Base-Backbone interact. energy: -1.427 local terms energy: -63.669841 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -332.973817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.973817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.169524 (E_RNA) where: Base-Base interactions energy: -240.251 where: short stacking energy: -103.349 Base-Backbone interact. energy: 0.872 local terms energy: -93.790532 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -28.120 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: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -330.386249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.386249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.392989 (E_RNA) where: Base-Base interactions energy: -227.495 where: short stacking energy: -88.073 Base-Backbone interact. energy: -1.151 local terms energy: -101.746842 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -319.942238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.942238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.349918 (E_RNA) where: Base-Base interactions energy: -226.047 where: short stacking energy: -92.078 Base-Backbone interact. energy: 0.476 local terms energy: -94.779412 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -294.941655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.941655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.172934 (E_RNA) where: Base-Base interactions energy: -213.048 where: short stacking energy: -79.753 Base-Backbone interact. energy: -0.710 local terms energy: -81.414928 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -15.414 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: 2 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -275.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.197175 (E_RNA) where: Base-Base interactions energy: -193.728 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.316 local terms energy: -81.153339 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -270.670080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.670080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.725811 (E_RNA) where: Base-Base interactions energy: -195.455 where: short stacking energy: -81.713 Base-Backbone interact. energy: 0.234 local terms energy: -75.504676 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -215.615731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.615731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.930779 (E_RNA) where: Base-Base interactions energy: -148.825 where: short stacking energy: -54.640 Base-Backbone interact. energy: 0.367 local terms energy: -69.472990 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 2.315 (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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -232.480622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.480622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.561372 (E_RNA) where: Base-Base interactions energy: -162.902 where: short stacking energy: -55.735 Base-Backbone interact. energy: -0.564 local terms energy: -69.096151 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -320.434312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.434312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.608277 (E_RNA) where: Base-Base interactions energy: -232.583 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.755 local terms energy: -87.270658 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -18.938 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: 142 Temperature: 0.964286 Total energy: -324.950728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.950728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.190034 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.408 local terms energy: -93.526005 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -24.703 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: 142 Temperature: 1.028571 Total energy: -309.361211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.361211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.376316 (E_RNA) where: Base-Base interactions energy: -218.070 where: short stacking energy: -84.079 Base-Backbone interact. energy: -0.834 local terms energy: -90.472167 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -281.502561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.502561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.647661 (E_RNA) where: Base-Base interactions energy: -206.953 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.075 local terms energy: -74.619800 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -275.180393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.180393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.272450 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.450 local terms energy: -79.044259 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -20.809 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: 2 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -270.888175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.888175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.972688 (E_RNA) where: Base-Base interactions energy: -184.752 where: short stacking energy: -75.545 Base-Backbone interact. energy: -0.439 local terms energy: -85.781813 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -241.788485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.788485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.044219 (E_RNA) where: Base-Base interactions energy: -175.687 where: short stacking energy: -68.830 Base-Backbone interact. energy: -1.021 local terms energy: -65.336331 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -11.795 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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -202.993419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.993419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.814049 (E_RNA) where: Base-Base interactions energy: -138.462 where: short stacking energy: -58.397 Base-Backbone interact. energy: -1.044 local terms energy: -67.308186 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 3.821 (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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -324.284215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.284215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.286658 (E_RNA) where: Base-Base interactions energy: -235.773 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.881 local terms energy: -87.632657 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -329.284870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.284870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.365429 (E_RNA) where: Base-Base interactions energy: -231.724 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.357 local terms energy: -97.284790 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -308.363205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.363205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.443511 (E_RNA) where: Base-Base interactions energy: -216.965 where: short stacking energy: -87.400 Base-Backbone interact. energy: -0.327 local terms energy: -91.150769 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -23.578 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: 7 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -277.555422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.555422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.630046 (E_RNA) where: Base-Base interactions energy: -196.878 where: short stacking energy: -66.843 Base-Backbone interact. energy: 0.410 local terms energy: -81.162090 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -280.488960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.488960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.654542 (E_RNA) where: Base-Base interactions energy: -203.390 where: short stacking energy: -75.523 Base-Backbone interact. energy: -1.865 local terms energy: -75.400050 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -15.911 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: 143 Temperature: 1.221429 Total energy: -274.643876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.643876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.893718 (E_RNA) where: Base-Base interactions energy: -200.767 where: short stacking energy: -81.454 Base-Backbone interact. energy: 0.845 local terms energy: -74.971899 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -245.425188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.425188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.596148 (E_RNA) where: Base-Base interactions energy: -166.992 where: short stacking energy: -59.466 Base-Backbone interact. energy: -1.242 local terms energy: -77.361955 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -208.512493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.512493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.664247 (E_RNA) where: Base-Base interactions energy: -140.843 where: short stacking energy: -59.062 Base-Backbone interact. energy: 0.398 local terms energy: -74.218767 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -334.772937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.772937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.986396 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -88.855 Base-Backbone interact. energy: 0.979 local terms energy: -96.105255 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -330.931185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.931185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.141522 (E_RNA) where: Base-Base interactions energy: -239.499 where: short stacking energy: -90.091 Base-Backbone interact. energy: 0.414 local terms energy: -92.056206 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -298.404431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.404431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.570703 (E_RNA) where: Base-Base interactions energy: -211.753 where: short stacking energy: -78.158 Base-Backbone interact. energy: -0.747 local terms energy: -86.071466 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -20.182 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: 7 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -277.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.243720 (E_RNA) where: Base-Base interactions energy: -191.531 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.097 local terms energy: -85.616337 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -17.014 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: 2 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -272.371237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.371237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.439452 (E_RNA) where: Base-Base interactions energy: -188.164 where: short stacking energy: -72.718 Base-Backbone interact. energy: 0.215 local terms energy: -84.490177 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -14.627 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: 6 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -286.973501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.973501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.279006 (E_RNA) where: Base-Base interactions energy: -207.153 where: short stacking energy: -78.369 Base-Backbone interact. energy: 2.264 local terms energy: -82.389819 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -193.414353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.414353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.561116 (E_RNA) where: Base-Base interactions energy: -129.400 where: short stacking energy: -60.726 Base-Backbone interact. energy: -0.504 local terms energy: -69.657349 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -13.051 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -225.647610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.647610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.736656 (E_RNA) where: Base-Base interactions energy: -170.119 where: short stacking energy: -57.336 Base-Backbone interact. energy: -1.964 local terms energy: -53.653975 where: bonds (distance) C4'-P energy: -9.815 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -331.008701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.008701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.067545 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -91.440 Base-Backbone interact. energy: 2.344 local terms energy: -97.194820 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -25.673 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: 145 Temperature: 0.964286 Total energy: -316.202069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.202069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.202069 (E_RNA) where: Base-Base interactions energy: -243.635 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.845 local terms energy: -71.721553 where: bonds (distance) C4'-P energy: -8.985 bonds (distance) P-C4' energy: -6.604 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -318.434497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.434497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.755609 (E_RNA) where: Base-Base interactions energy: -230.323 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.635 local terms energy: -87.798107 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -279.582616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.582616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.689727 (E_RNA) where: Base-Base interactions energy: -198.534 where: short stacking energy: -75.970 Base-Backbone interact. energy: 0.278 local terms energy: -81.432901 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -16.595 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: 7 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -282.286445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.286445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.739486 (E_RNA) where: Base-Base interactions energy: -200.342 where: short stacking energy: -73.352 Base-Backbone interact. energy: 0.179 local terms energy: -82.576439 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -283.864056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.864056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.982970 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -78.578 Base-Backbone interact. energy: 0.993 local terms energy: -81.873593 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -190.024591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.024591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.209606 (E_RNA) where: Base-Base interactions energy: -130.202 where: short stacking energy: -44.695 Base-Backbone interact. energy: -0.372 local terms energy: -63.635685 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -242.841645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.841645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.014123 (E_RNA) where: Base-Base interactions energy: -184.135 where: short stacking energy: -62.293 Base-Backbone interact. energy: 2.554 local terms energy: -61.432891 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -11.485 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -321.642357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.642357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.699626 (E_RNA) where: Base-Base interactions energy: -230.571 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.609 local terms energy: -90.519993 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -22.308 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: 146 Temperature: 0.964286 Total energy: -333.386354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.386354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.386354 (E_RNA) where: Base-Base interactions energy: -235.897 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.102 local terms energy: -97.387391 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -316.322865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.322865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.440920 (E_RNA) where: Base-Base interactions energy: -218.293 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.978 local terms energy: -97.169072 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -269.364882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.364882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.471094 (E_RNA) where: Base-Base interactions energy: -186.883 where: short stacking energy: -75.351 Base-Backbone interact. energy: 2.363 local terms energy: -84.951226 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -18.047 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: 146 Temperature: 1.157143 Total energy: -297.197898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.197898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.775394 (E_RNA) where: Base-Base interactions energy: -216.764 where: short stacking energy: -85.365 Base-Backbone interact. energy: 3.038 local terms energy: -84.049259 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -281.164317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.164317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.485296 (E_RNA) where: Base-Base interactions energy: -200.095 where: short stacking energy: -66.625 Base-Backbone interact. energy: 0.753 local terms energy: -82.143769 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -249.359375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.359375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.398904 (E_RNA) where: Base-Base interactions energy: -177.853 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.301 local terms energy: -71.245147 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -209.301368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.301368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.938991 (E_RNA) where: Base-Base interactions energy: -141.144 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.131 local terms energy: -71.664304 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -324.758704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.758704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.844030 (E_RNA) where: Base-Base interactions energy: -241.456 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.511 local terms energy: -82.876825 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -19.095 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: 8 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -328.175992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.175992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.442997 (E_RNA) where: Base-Base interactions energy: -242.981 where: short stacking energy: -99.271 Base-Backbone interact. energy: -0.187 local terms energy: -85.275251 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -25.076 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -296.421812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.421812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.707058 (E_RNA) where: Base-Base interactions energy: -208.600 where: short stacking energy: -87.494 Base-Backbone interact. energy: -1.231 local terms energy: -86.875605 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -299.106946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.106946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.405871 (E_RNA) where: Base-Base interactions energy: -211.447 where: short stacking energy: -72.952 Base-Backbone interact. energy: 1.790 local terms energy: -89.748851 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -265.089966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.089966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.268236 (E_RNA) where: Base-Base interactions energy: -188.400 where: short stacking energy: -68.635 Base-Backbone interact. energy: -0.011 local terms energy: -76.856799 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -230.227638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.227638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.483658 (E_RNA) where: Base-Base interactions energy: -167.463 where: short stacking energy: -66.173 Base-Backbone interact. energy: -1.417 local terms energy: -61.603288 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -10.971 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: 7 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -239.913700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.913700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.721725 (E_RNA) where: Base-Base interactions energy: -177.497 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.589 local terms energy: -63.635426 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -199.071409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.071409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.484562 (E_RNA) where: Base-Base interactions energy: -134.280 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.095 local terms energy: -69.110120 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -338.392127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.392127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.420217 (E_RNA) where: Base-Base interactions energy: -239.477 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.213 local terms energy: -98.729763 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -25.766 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: 5 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -328.273904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.273904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373770 (E_RNA) where: Base-Base interactions energy: -244.503 where: short stacking energy: -98.731 Base-Backbone interact. energy: -0.242 local terms energy: -83.628902 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -298.851624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.851624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.033677 (E_RNA) where: Base-Base interactions energy: -218.095 where: short stacking energy: -85.109 Base-Backbone interact. energy: -0.985 local terms energy: -79.953415 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -307.030749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.030749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.262785 (E_RNA) where: Base-Base interactions energy: -227.333 where: short stacking energy: -80.626 Base-Backbone interact. energy: 3.834 local terms energy: -83.763343 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -14.907 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: 2 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -267.053340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.053340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.053340 (E_RNA) where: Base-Base interactions energy: -179.557 where: short stacking energy: -67.973 Base-Backbone interact. energy: -0.551 local terms energy: -86.945483 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -246.419305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.419305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.920262 (E_RNA) where: Base-Base interactions energy: -180.050 where: short stacking energy: -62.738 Base-Backbone interact. energy: 1.717 local terms energy: -68.587583 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -246.584833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.584833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.895374 (E_RNA) where: Base-Base interactions energy: -172.526 where: short stacking energy: -68.045 Base-Backbone interact. energy: 1.791 local terms energy: -85.160115 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -196.924487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.924487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.865920 (E_RNA) where: Base-Base interactions energy: -132.693 where: short stacking energy: -57.799 Base-Backbone interact. energy: 0.900 local terms energy: -72.073029 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -325.022886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.022886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.388753 (E_RNA) where: Base-Base interactions energy: -237.193 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.148 local terms energy: -88.047412 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -23.096 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: 149 Temperature: 0.964286 Total energy: -317.698643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.698643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.752745 (E_RNA) where: Base-Base interactions energy: -229.932 where: short stacking energy: -92.839 Base-Backbone interact. energy: -0.603 local terms energy: -87.217298 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -317.294300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.294300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.351247 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -91.625 Base-Backbone interact. energy: -1.048 local terms energy: -88.553448 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -20.975 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: 6 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -295.396562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.396562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.805064 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -79.862 Base-Backbone interact. energy: 1.238 local terms energy: -73.261418 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -252.679413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.679413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.772539 (E_RNA) where: Base-Base interactions energy: -181.523 where: short stacking energy: -61.306 Base-Backbone interact. energy: 0.316 local terms energy: -71.565511 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -242.700641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.700641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.148267 (E_RNA) where: Base-Base interactions energy: -166.063 where: short stacking energy: -68.694 Base-Backbone interact. energy: -0.501 local terms energy: -79.584242 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 3.448 (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: 3 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -235.465325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.465325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.028216 (E_RNA) where: Base-Base interactions energy: -170.269 where: short stacking energy: -68.366 Base-Backbone interact. energy: -0.400 local terms energy: -69.358696 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 4.563 (S_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: 149 Temperature: 1.350000 Total energy: -215.525122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.525122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.757551 (E_RNA) where: Base-Base interactions energy: -149.729 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.062 local terms energy: -70.966626 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 5.232 (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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -326.637110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.637110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.771969 (E_RNA) where: Base-Base interactions energy: -233.352 where: short stacking energy: -100.378 Base-Backbone interact. energy: -0.351 local terms energy: -93.069071 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -323.111306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.111306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.194096 (E_RNA) where: Base-Base interactions energy: -229.984 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.183 local terms energy: -93.027350 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -23.255 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: 6 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -298.158762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.158762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.210650 (E_RNA) where: Base-Base interactions energy: -209.949 where: short stacking energy: -71.013 Base-Backbone interact. energy: 1.876 local terms energy: -90.136993 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -14.959 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: 150 Temperature: 1.092857 Total energy: -298.222263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.222263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.577793 (E_RNA) where: Base-Base interactions energy: -218.149 where: short stacking energy: -86.338 Base-Backbone interact. energy: -0.688 local terms energy: -79.740541 where: bonds (distance) C4'-P energy: -8.364 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -21.022 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: 7 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -231.462285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.462285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.488276 (E_RNA) where: Base-Base interactions energy: -169.701 where: short stacking energy: -66.555 Base-Backbone interact. energy: -0.598 local terms energy: -67.189661 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -259.477645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.477645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.869632 (E_RNA) where: Base-Base interactions energy: -182.874 where: short stacking energy: -72.686 Base-Backbone interact. energy: 0.636 local terms energy: -77.632011 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -266.875638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.875638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.976353 (E_RNA) where: Base-Base interactions energy: -184.743 where: short stacking energy: -70.723 Base-Backbone interact. energy: -1.463 local terms energy: -80.770495 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -12.848 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -206.197986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.197986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.163287 (E_RNA) where: Base-Base interactions energy: -135.996 where: short stacking energy: -61.155 Base-Backbone interact. energy: -0.435 local terms energy: -77.732578 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -334.809160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.809160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.058679 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -93.442 Base-Backbone interact. energy: 0.502 local terms energy: -94.902138 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -22.913 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: 6 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -298.268991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.268991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.320111 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -76.265 Base-Backbone interact. energy: -0.434 local terms energy: -68.618122 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -15.139 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: 151 Temperature: 1.028571 Total energy: -311.980552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.980552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.264150 (E_RNA) where: Base-Base interactions energy: -220.177 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.564 local terms energy: -91.523048 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -296.944908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.944908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.118324 (E_RNA) where: Base-Base interactions energy: -217.489 where: short stacking energy: -83.762 Base-Backbone interact. energy: -1.004 local terms energy: -78.624895 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -20.729 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: 7 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -240.127809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.127809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.573206 (E_RNA) where: Base-Base interactions energy: -165.823 where: short stacking energy: -61.976 Base-Backbone interact. energy: -0.771 local terms energy: -77.979083 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 4.445 (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: 2 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -256.159956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.159956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.183041 (E_RNA) where: Base-Base interactions energy: -184.260 where: short stacking energy: -67.974 Base-Backbone interact. energy: 0.814 local terms energy: -72.737821 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -243.254339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.254339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.616870 (E_RNA) where: Base-Base interactions energy: -170.888 where: short stacking energy: -64.667 Base-Backbone interact. energy: -1.080 local terms energy: -71.648392 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -1.089 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -190.624214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.624214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.856275 (E_RNA) where: Base-Base interactions energy: -125.157 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.155 local terms energy: -71.544211 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 6.232 (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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -332.401442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.401442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.439720 (E_RNA) where: Base-Base interactions energy: -238.414 where: short stacking energy: -94.418 Base-Backbone interact. energy: -0.390 local terms energy: -93.635257 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -24.526 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: 6 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -304.017096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.017096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.066181 (E_RNA) where: Base-Base interactions energy: -226.604 where: short stacking energy: -80.172 Base-Backbone interact. energy: 0.103 local terms energy: -77.564771 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -15.940 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: 1 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -291.866284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.866284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.902388 (E_RNA) where: Base-Base interactions energy: -213.578 where: short stacking energy: -74.930 Base-Backbone interact. energy: -1.095 local terms energy: -77.229470 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -311.659978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.866751 (E_RNA) where: Base-Base interactions energy: -215.926 where: short stacking energy: -83.139 Base-Backbone interact. energy: -0.969 local terms energy: -94.971467 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -23.943 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: 2 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -272.610222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.610222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.863156 (E_RNA) where: Base-Base interactions energy: -196.702 where: short stacking energy: -76.193 Base-Backbone interact. energy: -0.866 local terms energy: -75.295828 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -12.616 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: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -241.072367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.072367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.978126 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -63.140 Base-Backbone interact. energy: -0.486 local terms energy: -80.433752 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -188.299564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.299564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.819115 (E_RNA) where: Base-Base interactions energy: -127.407 where: short stacking energy: -46.149 Base-Backbone interact. energy: -0.658 local terms energy: -68.753822 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -240.877510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.877510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.297610 (E_RNA) where: Base-Base interactions energy: -175.379 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.896 local terms energy: -65.021930 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -322.070138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.272588 (E_RNA) where: Base-Base interactions energy: -233.443 where: short stacking energy: -93.181 Base-Backbone interact. energy: -0.415 local terms energy: -88.414041 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -20.638 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -307.499932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.499932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.789628 (E_RNA) where: Base-Base interactions energy: -224.173 where: short stacking energy: -81.672 Base-Backbone interact. energy: -0.064 local terms energy: -83.553417 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -293.991492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.991492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.154341 (E_RNA) where: Base-Base interactions energy: -208.031 where: short stacking energy: -83.794 Base-Backbone interact. energy: 0.522 local terms energy: -86.645577 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -22.065 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: 2 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -288.394289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.394289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.500700 (E_RNA) where: Base-Base interactions energy: -206.798 where: short stacking energy: -76.596 Base-Backbone interact. energy: 1.126 local terms energy: -82.828533 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -19.547 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: 8 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -296.996727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.037173 (E_RNA) where: Base-Base interactions energy: -213.720 where: short stacking energy: -77.136 Base-Backbone interact. energy: 0.636 local terms energy: -83.953602 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -17.377 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: 7 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -264.986346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.986346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.338956 (E_RNA) where: Base-Base interactions energy: -190.523 where: short stacking energy: -68.753 Base-Backbone interact. energy: -1.438 local terms energy: -74.378011 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -1.356 tors. eta vs tors. theta energy: -18.659 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -189.485114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.485114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.745860 (E_RNA) where: Base-Base interactions energy: -135.366 where: short stacking energy: -45.315 Base-Backbone interact. energy: 1.481 local terms energy: -61.861114 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -0.489 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -225.186401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.186401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.770322 (E_RNA) where: Base-Base interactions energy: -164.019 where: short stacking energy: -61.448 Base-Backbone interact. energy: -0.469 local terms energy: -61.282950 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -335.230677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.230677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.268173 (E_RNA) where: Base-Base interactions energy: -240.123 where: short stacking energy: -92.986 Base-Backbone interact. energy: -0.980 local terms energy: -94.165491 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -314.141111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.141111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.173560 (E_RNA) where: Base-Base interactions energy: -226.944 where: short stacking energy: -78.538 Base-Backbone interact. energy: 0.057 local terms energy: -87.286571 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -15.478 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: 154 Temperature: 1.028571 Total energy: -297.757141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.757141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.795383 (E_RNA) where: Base-Base interactions energy: -213.224 where: short stacking energy: -81.808 Base-Backbone interact. energy: 1.877 local terms energy: -86.448376 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -295.950640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.950640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.069217 (E_RNA) where: Base-Base interactions energy: -220.187 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.278 local terms energy: -75.603921 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -296.670709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.670709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.106220 (E_RNA) where: Base-Base interactions energy: -213.193 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.609 local terms energy: -83.303981 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -19.193 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: 7 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -275.534390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.534390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.812773 (E_RNA) where: Base-Base interactions energy: -197.078 where: short stacking energy: -73.761 Base-Backbone interact. energy: 0.018 local terms energy: -78.753377 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -19.493 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: 3 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -258.322211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.322211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.498455 (E_RNA) where: Base-Base interactions energy: -177.806 where: short stacking energy: -63.540 Base-Backbone interact. energy: 0.062 local terms energy: -80.754866 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -178.235547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.235547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.212903 (E_RNA) where: Base-Base interactions energy: -128.166 where: short stacking energy: -42.397 Base-Backbone interact. energy: -0.152 local terms energy: -53.895194 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 3.977 (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: 155 Temperature: 0.900000 Total energy: -348.211735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.211735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.287096 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -107.651 Base-Backbone interact. energy: 0.135 local terms energy: -95.688941 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -286.417536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.417536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.500702 (E_RNA) where: Base-Base interactions energy: -205.532 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.202 local terms energy: -80.766802 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -12.198 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: 6 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -308.922217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.922217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.079847 (E_RNA) where: Base-Base interactions energy: -223.883 where: short stacking energy: -91.095 Base-Backbone interact. energy: -0.143 local terms energy: -85.053090 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -15.205 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: 155 Temperature: 1.092857 Total energy: -306.749124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.749124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.787740 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -88.215 Base-Backbone interact. energy: -0.346 local terms energy: -81.128084 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -274.442087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.442087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.750221 (E_RNA) where: Base-Base interactions energy: -206.180 where: short stacking energy: -73.624 Base-Backbone interact. energy: 0.572 local terms energy: -69.141810 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -15.649 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: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -256.314443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.314443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.504190 (E_RNA) where: Base-Base interactions energy: -177.206 where: short stacking energy: -71.728 Base-Backbone interact. energy: -1.412 local terms energy: -77.885812 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -10.697 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: 155 Temperature: 1.285714 Total energy: -252.317529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.317529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.657235 (E_RNA) where: Base-Base interactions energy: -166.755 where: short stacking energy: -73.111 Base-Backbone interact. energy: -1.507 local terms energy: -84.394679 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -188.035342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.035342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.173394 (E_RNA) where: Base-Base interactions energy: -118.669 where: short stacking energy: -44.380 Base-Backbone interact. energy: -0.164 local terms energy: -73.340591 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -294.922634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.922634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.987676 (E_RNA) where: Base-Base interactions energy: -211.025 where: short stacking energy: -79.338 Base-Backbone interact. energy: 1.260 local terms energy: -85.223235 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -14.239 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: 5 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -340.866792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.866792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.982467 (E_RNA) where: Base-Base interactions energy: -242.164 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.497 local terms energy: -98.321489 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -25.508 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: 8 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -299.422220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.422220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.511209 (E_RNA) where: Base-Base interactions energy: -214.824 where: short stacking energy: -91.811 Base-Backbone interact. energy: -0.382 local terms energy: -84.305646 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -305.000017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.000017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.369252 (E_RNA) where: Base-Base interactions energy: -221.809 where: short stacking energy: -82.371 Base-Backbone interact. energy: 0.688 local terms energy: -84.247870 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -283.905924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.905924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.470082 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -79.837 Base-Backbone interact. energy: 2.567 local terms energy: -81.244796 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -21.249 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -246.332384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.332384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.411847 (E_RNA) where: Base-Base interactions energy: -181.635 where: short stacking energy: -64.378 Base-Backbone interact. energy: -1.866 local terms energy: -62.910748 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -197.600100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.600100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.143474 (E_RNA) where: Base-Base interactions energy: -131.956 where: short stacking energy: -54.095 Base-Backbone interact. energy: -0.143 local terms energy: -68.044543 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -236.870915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.870915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.188637 (E_RNA) where: Base-Base interactions energy: -173.805 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.431 local terms energy: -62.952903 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -8.716 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -297.375395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.375395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.790813 (E_RNA) where: Base-Base interactions energy: -211.311 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.403 local terms energy: -86.077309 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -313.320928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.457048 (E_RNA) where: Base-Base interactions energy: -231.345 where: short stacking energy: -85.778 Base-Backbone interact. energy: 0.387 local terms energy: -82.499511 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -22.187 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: 157 Temperature: 1.028571 Total energy: -332.480474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.480474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.629616 (E_RNA) where: Base-Base interactions energy: -242.255 where: short stacking energy: -96.172 Base-Backbone interact. energy: -0.301 local terms energy: -90.073051 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -24.587 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: 6 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -301.179344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.179344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.243297 (E_RNA) where: Base-Base interactions energy: -219.432 where: short stacking energy: -83.478 Base-Backbone interact. energy: 1.010 local terms energy: -82.822030 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -17.125 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: 1 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -295.164557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.164557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.373031 (E_RNA) where: Base-Base interactions energy: -213.591 where: short stacking energy: -79.256 Base-Backbone interact. energy: 2.430 local terms energy: -84.212210 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -242.540926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.540926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.151774 (E_RNA) where: Base-Base interactions energy: -172.850 where: short stacking energy: -63.411 Base-Backbone interact. energy: 0.360 local terms energy: -70.662630 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -8.183 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: 4 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -208.450071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.450071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.403859 (E_RNA) where: Base-Base interactions energy: -135.530 where: short stacking energy: -48.849 Base-Backbone interact. energy: 1.179 local terms energy: -79.053216 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -8.967 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -222.315283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.315283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.985968 (E_RNA) where: Base-Base interactions energy: -151.613 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.746 local terms energy: -72.626896 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -13.821 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -309.848090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.848090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.894458 (E_RNA) where: Base-Base interactions energy: -217.366 where: short stacking energy: -79.974 Base-Backbone interact. energy: -0.827 local terms energy: -91.701127 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -21.506 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: 158 Temperature: 0.964286 Total energy: -287.020460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.020460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.047500 (E_RNA) where: Base-Base interactions energy: -204.647 where: short stacking energy: -78.669 Base-Backbone interact. energy: 4.745 local terms energy: -87.145563 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -338.050433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.050433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.130342 (E_RNA) where: Base-Base interactions energy: -255.546 where: short stacking energy: -96.640 Base-Backbone interact. energy: -0.332 local terms energy: -82.252231 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -22.559 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: 158 Temperature: 1.092857 Total energy: -291.866227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.866227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.036942 (E_RNA) where: Base-Base interactions energy: -205.580 where: short stacking energy: -77.386 Base-Backbone interact. energy: 3.039 local terms energy: -89.496172 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -254.620215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.620215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.727379 (E_RNA) where: Base-Base interactions energy: -174.933 where: short stacking energy: -63.740 Base-Backbone interact. energy: -1.136 local terms energy: -78.658790 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -277.407120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.407120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.534253 (E_RNA) where: Base-Base interactions energy: -205.927 where: short stacking energy: -67.272 Base-Backbone interact. energy: -0.391 local terms energy: -71.216093 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -18.403 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: 7 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -242.484980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.484980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.259640 (E_RNA) where: Base-Base interactions energy: -171.951 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.472 local terms energy: -70.836593 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -191.031822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.031822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.632723 (E_RNA) where: Base-Base interactions energy: -135.195 where: short stacking energy: -47.189 Base-Backbone interact. energy: -0.198 local terms energy: -57.240065 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -318.887334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.887334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.987589 (E_RNA) where: Base-Base interactions energy: -226.808 where: short stacking energy: -96.726 Base-Backbone interact. energy: 0.071 local terms energy: -92.250429 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -22.797 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: 159 Temperature: 0.964286 Total energy: -334.049620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.049620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.054119 (E_RNA) where: Base-Base interactions energy: -237.436 where: short stacking energy: -93.140 Base-Backbone interact. energy: -0.907 local terms energy: -95.711236 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -294.155137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.155137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.210028 (E_RNA) where: Base-Base interactions energy: -217.362 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.046 local terms energy: -76.801669 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -292.388348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.388348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.034517 (E_RNA) where: Base-Base interactions energy: -206.678 where: short stacking energy: -79.391 Base-Backbone interact. energy: 1.402 local terms energy: -87.758796 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -17.629 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: 159 Temperature: 1.157143 Total energy: -235.534597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.534597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.799157 (E_RNA) where: Base-Base interactions energy: -163.247 where: short stacking energy: -62.673 Base-Backbone interact. energy: -0.567 local terms energy: -71.985685 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -257.797566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.797566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.093021 (E_RNA) where: Base-Base interactions energy: -172.184 where: short stacking energy: -67.964 Base-Backbone interact. energy: -0.524 local terms energy: -85.385099 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -22.788 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: 1 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -255.245967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.245967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.646303 (E_RNA) where: Base-Base interactions energy: -182.076 where: short stacking energy: -65.555 Base-Backbone interact. energy: 0.441 local terms energy: -74.011193 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -13.812 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -211.183217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.183217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.545403 (E_RNA) where: Base-Base interactions energy: -139.182 where: short stacking energy: -59.822 Base-Backbone interact. energy: -0.810 local terms energy: -73.553079 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -335.656095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.656095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.725114 (E_RNA) where: Base-Base interactions energy: -241.832 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.464 local terms energy: -93.428386 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -20.173 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: 160 Temperature: 0.964286 Total energy: -322.239381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.239381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.247189 (E_RNA) where: Base-Base interactions energy: -232.374 where: short stacking energy: -89.189 Base-Backbone interact. energy: 0.160 local terms energy: -90.032965 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -21.907 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: 160 Temperature: 1.028571 Total energy: -291.293435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.293435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.325093 (E_RNA) where: Base-Base interactions energy: -210.225 where: short stacking energy: -70.143 Base-Backbone interact. energy: 0.433 local terms energy: -81.532677 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -15.166 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: 160 Temperature: 1.092857 Total energy: -282.472031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.472031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.535535 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -65.396 Base-Backbone interact. energy: 0.102 local terms energy: -79.016081 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -269.036357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.036357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.228281 (E_RNA) where: Base-Base interactions energy: -190.030 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.744 local terms energy: -78.454813 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -22.180 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: 3 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -244.103347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.103347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.324266 (E_RNA) where: Base-Base interactions energy: -167.064 where: short stacking energy: -61.468 Base-Backbone interact. energy: -0.820 local terms energy: -76.440406 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -265.627567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.627567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.747910 (E_RNA) where: Base-Base interactions energy: -185.507 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.437 local terms energy: -79.803352 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -15.451 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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -191.516073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.516073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.332302 (E_RNA) where: Base-Base interactions energy: -127.859 where: short stacking energy: -47.012 Base-Backbone interact. energy: 0.161 local terms energy: -65.634369 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -339.388800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.388800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.468945 (E_RNA) where: Base-Base interactions energy: -247.282 where: short stacking energy: -100.105 Base-Backbone interact. energy: 1.251 local terms energy: -93.437489 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -299.598381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.598381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.846952 (E_RNA) where: Base-Base interactions energy: -213.605 where: short stacking energy: -74.708 Base-Backbone interact. energy: 1.091 local terms energy: -87.332908 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -302.555342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.555342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.743053 (E_RNA) where: Base-Base interactions energy: -211.728 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.507 local terms energy: -90.508237 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -289.081631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.081631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.309847 (E_RNA) where: Base-Base interactions energy: -208.703 where: short stacking energy: -76.338 Base-Backbone interact. energy: 0.462 local terms energy: -81.068849 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -256.859682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.859682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.042536 (E_RNA) where: Base-Base interactions energy: -177.572 where: short stacking energy: -75.508 Base-Backbone interact. energy: -1.103 local terms energy: -79.366743 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -265.106151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.106151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.462600 (E_RNA) where: Base-Base interactions energy: -190.007 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.859 local terms energy: -74.596445 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -11.823 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: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -227.923840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.923840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.951951 (E_RNA) where: Base-Base interactions energy: -153.477 where: short stacking energy: -47.292 Base-Backbone interact. energy: -0.603 local terms energy: -73.872540 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -188.850504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.850504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.570868 (E_RNA) where: Base-Base interactions energy: -122.073 where: short stacking energy: -51.700 Base-Backbone interact. energy: -0.077 local terms energy: -74.421095 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -306.411330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.411330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.532928 (E_RNA) where: Base-Base interactions energy: -218.777 where: short stacking energy: -68.997 Base-Backbone interact. energy: 2.228 local terms energy: -89.983713 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -15.125 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: 162 Temperature: 0.964286 Total energy: -337.699123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.699123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.770134 (E_RNA) where: Base-Base interactions energy: -242.896 where: short stacking energy: -93.103 Base-Backbone interact. energy: -1.057 local terms energy: -93.817055 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -314.384916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.415497 (E_RNA) where: Base-Base interactions energy: -225.186 where: short stacking energy: -83.653 Base-Backbone interact. energy: 0.590 local terms energy: -89.819933 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -24.587 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: 2 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -289.608481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.608481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.723322 (E_RNA) where: Base-Base interactions energy: -207.895 where: short stacking energy: -77.336 Base-Backbone interact. energy: -0.611 local terms energy: -81.217408 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -265.257442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.257442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.228901 (E_RNA) where: Base-Base interactions energy: -180.278 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.895 local terms energy: -85.055810 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -21.892 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -272.667159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.667159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.886956 (E_RNA) where: Base-Base interactions energy: -206.399 where: short stacking energy: -69.050 Base-Backbone interact. energy: 0.260 local terms energy: -66.748716 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -185.022690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.022690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.701134 (E_RNA) where: Base-Base interactions energy: -116.639 where: short stacking energy: -47.184 Base-Backbone interact. energy: 0.980 local terms energy: -76.042386 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -214.351264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.351264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.574490 (E_RNA) where: Base-Base interactions energy: -160.962 where: short stacking energy: -63.961 Base-Backbone interact. energy: 0.578 local terms energy: -54.190654 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -311.362163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.362163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.448752 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -74.895 Base-Backbone interact. energy: 0.429 local terms energy: -88.684369 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -339.585639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.614435 (E_RNA) where: Base-Base interactions energy: -253.391 where: short stacking energy: -99.261 Base-Backbone interact. energy: 1.235 local terms energy: -87.458796 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.570 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: 8 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -315.217615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.217615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.328525 (E_RNA) where: Base-Base interactions energy: -222.615 where: short stacking energy: -91.976 Base-Backbone interact. energy: -0.428 local terms energy: -92.285897 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -27.426 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: 163 Temperature: 1.092857 Total energy: -281.842098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.842098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.932261 (E_RNA) where: Base-Base interactions energy: -209.815 where: short stacking energy: -68.905 Base-Backbone interact. energy: 0.164 local terms energy: -72.280738 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -246.083044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.083044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.335045 (E_RNA) where: Base-Base interactions energy: -175.570 where: short stacking energy: -72.524 Base-Backbone interact. energy: -0.482 local terms energy: -70.283525 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -9.884 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -15.800 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: 1 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -272.841893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.841893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.139151 (E_RNA) where: Base-Base interactions energy: -207.417 where: short stacking energy: -71.992 Base-Backbone interact. energy: 0.100 local terms energy: -65.822590 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -16.575 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: 163 Temperature: 1.285714 Total energy: -203.059987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.059987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.352218 (E_RNA) where: Base-Base interactions energy: -143.934 where: short stacking energy: -58.880 Base-Backbone interact. energy: -0.275 local terms energy: -65.143191 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 6.292 (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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -208.296039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.296039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.278903 (E_RNA) where: Base-Base interactions energy: -148.319 where: short stacking energy: -48.225 Base-Backbone interact. energy: -0.353 local terms energy: -60.607854 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -343.648734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.648734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.708292 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -99.482 Base-Backbone interact. energy: -0.417 local terms energy: -92.189234 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -22.965 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: 6 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -295.524182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.524182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.705802 (E_RNA) where: Base-Base interactions energy: -212.781 where: short stacking energy: -76.691 Base-Backbone interact. energy: 0.067 local terms energy: -82.991878 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -307.307473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.307473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.411299 (E_RNA) where: Base-Base interactions energy: -228.026 where: short stacking energy: -79.188 Base-Backbone interact. energy: 0.761 local terms energy: -80.146406 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -306.870681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.870681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.054801 (E_RNA) where: Base-Base interactions energy: -218.175 where: short stacking energy: -81.306 Base-Backbone interact. energy: 0.163 local terms energy: -89.043447 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -18.358 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: 1 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -273.054325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.054325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.229073 (E_RNA) where: Base-Base interactions energy: -199.175 where: short stacking energy: -72.532 Base-Backbone interact. energy: 0.264 local terms energy: -74.318489 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -13.238 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: 164 Temperature: 1.221429 Total energy: -252.197214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.197214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.125215 (E_RNA) where: Base-Base interactions energy: -173.912 where: short stacking energy: -78.302 Base-Backbone interact. energy: -0.270 local terms energy: -80.943615 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -222.396294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.396294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.821368 (E_RNA) where: Base-Base interactions energy: -161.939 where: short stacking energy: -52.693 Base-Backbone interact. energy: 0.271 local terms energy: -61.152457 where: bonds (distance) C4'-P energy: -8.060 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -193.217678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.217678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.985131 (E_RNA) where: Base-Base interactions energy: -136.134 where: short stacking energy: -51.925 Base-Backbone interact. energy: 0.504 local terms energy: -64.355530 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -334.300353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.300353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.383970 (E_RNA) where: Base-Base interactions energy: -244.124 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.354 local terms energy: -89.906139 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -311.525850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.525850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.550544 (E_RNA) where: Base-Base interactions energy: -230.702 where: short stacking energy: -80.716 Base-Backbone interact. energy: 0.528 local terms energy: -81.376501 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -16.822 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: 165 Temperature: 1.028571 Total energy: -296.067025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.067025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.145509 (E_RNA) where: Base-Base interactions energy: -213.911 where: short stacking energy: -82.015 Base-Backbone interact. energy: 1.067 local terms energy: -83.301842 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -17.127 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: 1 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -278.338686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.338686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.466605 (E_RNA) where: Base-Base interactions energy: -194.133 where: short stacking energy: -65.281 Base-Backbone interact. energy: -0.548 local terms energy: -83.786025 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -13.289 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: 8 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -304.642615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.642615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.823570 (E_RNA) where: Base-Base interactions energy: -223.203 where: short stacking energy: -86.826 Base-Backbone interact. energy: 1.308 local terms energy: -82.927962 where: bonds (distance) C4'-P energy: -7.448 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -228.289029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.289029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.689113 (E_RNA) where: Base-Base interactions energy: -167.260 where: short stacking energy: -67.221 Base-Backbone interact. energy: -0.480 local terms energy: -60.948869 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -216.931239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.931239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.649627 (E_RNA) where: Base-Base interactions energy: -147.827 where: short stacking energy: -58.311 Base-Backbone interact. energy: -1.411 local terms energy: -70.410858 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -186.740615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.740615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.500798 (E_RNA) where: Base-Base interactions energy: -131.303 where: short stacking energy: -49.753 Base-Backbone interact. energy: 0.477 local terms energy: -60.674776 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -339.559509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.559509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.711259 (E_RNA) where: Base-Base interactions energy: -241.246 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.310 local terms energy: -98.155548 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -23.550 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: 2 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -316.106961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.106961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.157727 (E_RNA) where: Base-Base interactions energy: -228.708 where: short stacking energy: -86.108 Base-Backbone interact. energy: 0.926 local terms energy: -88.375412 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -292.461098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.461098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.545144 (E_RNA) where: Base-Base interactions energy: -207.065 where: short stacking energy: -70.488 Base-Backbone interact. energy: -0.588 local terms energy: -84.891837 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -296.047649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.047649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.152796 (E_RNA) where: Base-Base interactions energy: -217.976 where: short stacking energy: -84.810 Base-Backbone interact. energy: 0.445 local terms energy: -78.622214 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -297.937753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.937753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.938440 (E_RNA) where: Base-Base interactions energy: -219.227 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.391 local terms energy: -78.319857 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -234.764313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.764313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.422709 (E_RNA) where: Base-Base interactions energy: -165.799 where: short stacking energy: -68.776 Base-Backbone interact. energy: -0.872 local terms energy: -68.752175 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -184.075698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.075698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.899598 (E_RNA) where: Base-Base interactions energy: -112.370 where: short stacking energy: -36.744 Base-Backbone interact. energy: 0.006 local terms energy: -74.535080 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -208.908628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.908628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.935572 (E_RNA) where: Base-Base interactions energy: -151.022 where: short stacking energy: -57.861 Base-Backbone interact. energy: -0.104 local terms energy: -60.810254 where: bonds (distance) C4'-P energy: -2.304 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -344.589175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.589175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.709269 (E_RNA) where: Base-Base interactions energy: -250.933 where: short stacking energy: -98.223 Base-Backbone interact. energy: 1.307 local terms energy: -95.083629 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -21.439 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: 2 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -304.094521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.094521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.094521 (E_RNA) where: Base-Base interactions energy: -221.279 where: short stacking energy: -80.736 Base-Backbone interact. energy: 0.335 local terms energy: -83.150422 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -276.839492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.839492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.030374 (E_RNA) where: Base-Base interactions energy: -191.458 where: short stacking energy: -66.872 Base-Backbone interact. energy: -0.213 local terms energy: -85.359749 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -18.615 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: 167 Temperature: 1.092857 Total energy: -310.615525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.615525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.719568 (E_RNA) where: Base-Base interactions energy: -226.661 where: short stacking energy: -91.001 Base-Backbone interact. energy: -1.311 local terms energy: -82.747187 where: bonds (distance) C4'-P energy: -9.454 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -20.734 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: 6 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -286.134306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.134306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.145955 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -78.894 Base-Backbone interact. energy: 4.024 local terms energy: -83.740407 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -17.369 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: 3 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -262.111772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.111772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.336328 (E_RNA) where: Base-Base interactions energy: -179.905 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.941 local terms energy: -81.490444 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -202.097965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.097965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.732922 (E_RNA) where: Base-Base interactions energy: -138.365 where: short stacking energy: -47.826 Base-Backbone interact. energy: -0.127 local terms energy: -64.241668 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -203.245216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.245216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.524796 (E_RNA) where: Base-Base interactions energy: -142.388 where: short stacking energy: -57.028 Base-Backbone interact. energy: -0.281 local terms energy: -69.855810 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -341.922439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.922439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.085357 (E_RNA) where: Base-Base interactions energy: -245.719 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.614 local terms energy: -95.752318 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -301.717410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.717410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.801502 (E_RNA) where: Base-Base interactions energy: -222.837 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.244 local terms energy: -78.720368 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -18.980 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: 168 Temperature: 1.028571 Total energy: -319.738930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.738930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.738930 (E_RNA) where: Base-Base interactions energy: -224.604 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.766 local terms energy: -94.368903 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -283.220495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.220495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.327474 (E_RNA) where: Base-Base interactions energy: -209.553 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.679 local terms energy: -73.095290 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -281.503549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.503549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.635922 (E_RNA) where: Base-Base interactions energy: -204.127 where: short stacking energy: -74.394 Base-Backbone interact. energy: -1.854 local terms energy: -75.655087 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -237.599024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.599024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.732940 (E_RNA) where: Base-Base interactions energy: -165.693 where: short stacking energy: -61.108 Base-Backbone interact. energy: -1.293 local terms energy: -70.746753 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -13.477 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: 168 Temperature: 1.285714 Total energy: -226.432706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.432706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.449760 (E_RNA) where: Base-Base interactions energy: -147.180 where: short stacking energy: -61.927 Base-Backbone interact. energy: -0.151 local terms energy: -81.118041 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 2.017 (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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -209.801136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.801136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.049392 (E_RNA) where: Base-Base interactions energy: -139.536 where: short stacking energy: -48.923 Base-Backbone interact. energy: -1.725 local terms energy: -68.788320 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -7.884 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -338.836274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.836274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.031166 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -95.727 Base-Backbone interact. energy: -1.614 local terms energy: -98.147019 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -23.240 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: 8 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -333.590976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.590976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.598724 (E_RNA) where: Base-Base interactions energy: -234.836 where: short stacking energy: -91.492 Base-Backbone interact. energy: -0.686 local terms energy: -98.076462 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -25.349 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: 2 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -304.054506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.054506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.073746 (E_RNA) where: Base-Base interactions energy: -220.601 where: short stacking energy: -85.643 Base-Backbone interact. energy: 0.427 local terms energy: -83.899503 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -18.379 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: 169 Temperature: 1.092857 Total energy: -276.667027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.667027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.924398 (E_RNA) where: Base-Base interactions energy: -207.448 where: short stacking energy: -68.924 Base-Backbone interact. energy: 0.039 local terms energy: -69.515373 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -291.159780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.159780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.321356 (E_RNA) where: Base-Base interactions energy: -207.017 where: short stacking energy: -79.955 Base-Backbone interact. energy: -0.374 local terms energy: -83.930091 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -23.502 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: 169 Temperature: 1.221429 Total energy: -230.949431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.949431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.368973 (E_RNA) where: Base-Base interactions energy: -156.660 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.600 local terms energy: -79.108931 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -231.021976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.021976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.280214 (E_RNA) where: Base-Base interactions energy: -166.360 where: short stacking energy: -59.160 Base-Backbone interact. energy: -1.179 local terms energy: -63.741048 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -9.130 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -226.688954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.688954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.864902 (E_RNA) where: Base-Base interactions energy: -163.125 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.233 local terms energy: -64.507680 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -338.245507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.245507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.329581 (E_RNA) where: Base-Base interactions energy: -245.803 where: short stacking energy: -93.197 Base-Backbone interact. energy: -0.452 local terms energy: -92.074287 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -22.087 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: 170 Temperature: 0.964286 Total energy: -322.992595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.992595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.113106 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.676 local terms energy: -93.191876 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -22.361 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: 2 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -286.509088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.509088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.509088 (E_RNA) where: Base-Base interactions energy: -206.092 where: short stacking energy: -77.989 Base-Backbone interact. energy: 0.804 local terms energy: -81.221146 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -288.487662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.487662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.644741 (E_RNA) where: Base-Base interactions energy: -207.400 where: short stacking energy: -78.839 Base-Backbone interact. energy: 1.525 local terms energy: -82.770252 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -293.561434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.561434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.734823 (E_RNA) where: Base-Base interactions energy: -203.194 where: short stacking energy: -81.341 Base-Backbone interact. energy: -0.346 local terms energy: -90.194788 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -221.747517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.747517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.740630 (E_RNA) where: Base-Base interactions energy: -152.906 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.105 local terms energy: -71.729517 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -239.349636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.349636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.576592 (E_RNA) where: Base-Base interactions energy: -162.977 where: short stacking energy: -59.891 Base-Backbone interact. energy: 0.798 local terms energy: -77.397046 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -232.148619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.148619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.632412 (E_RNA) where: Base-Base interactions energy: -169.846 where: short stacking energy: -63.419 Base-Backbone interact. energy: 0.469 local terms energy: -63.255996 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -349.027402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.027402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.145809 (E_RNA) where: Base-Base interactions energy: -249.696 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.002 local terms energy: -99.447065 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -322.908713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.908713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.989299 (E_RNA) where: Base-Base interactions energy: -232.292 where: short stacking energy: -94.760 Base-Backbone interact. energy: -0.682 local terms energy: -90.015369 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -275.720474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.720474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.802770 (E_RNA) where: Base-Base interactions energy: -201.885 where: short stacking energy: -75.681 Base-Backbone interact. energy: 0.779 local terms energy: -74.696461 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -10.793 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: 6 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -294.099748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.099748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.330838 (E_RNA) where: Base-Base interactions energy: -214.174 where: short stacking energy: -79.976 Base-Backbone interact. energy: -0.397 local terms energy: -79.760283 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -15.015 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: 171 Temperature: 1.157143 Total energy: -277.208884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.208884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.490238 (E_RNA) where: Base-Base interactions energy: -202.406 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.750 local terms energy: -74.334764 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -244.347500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.347500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.926059 (E_RNA) where: Base-Base interactions energy: -173.888 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.944 local terms energy: -70.093902 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -9.421 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -211.370701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.370701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.020116 (E_RNA) where: Base-Base interactions energy: -154.558 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.428 local terms energy: -59.034823 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 2.649 (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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -216.032416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.032416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.590022 (E_RNA) where: Base-Base interactions energy: -159.322 where: short stacking energy: -64.187 Base-Backbone interact. energy: -0.796 local terms energy: -56.471463 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -9.646 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -323.439238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.439238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.465542 (E_RNA) where: Base-Base interactions energy: -221.717 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.291 local terms energy: -101.457302 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -23.035 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: 172 Temperature: 0.964286 Total energy: -333.365139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.365139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.513629 (E_RNA) where: Base-Base interactions energy: -252.958 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.719 local terms energy: -79.836263 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -21.221 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: 172 Temperature: 1.028571 Total energy: -289.491912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.491912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.491912 (E_RNA) where: Base-Base interactions energy: -210.774 where: short stacking energy: -80.929 Base-Backbone interact. energy: 1.386 local terms energy: -80.103388 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -281.400388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.400388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.610785 (E_RNA) where: Base-Base interactions energy: -195.373 where: short stacking energy: -69.351 Base-Backbone interact. energy: 0.056 local terms energy: -86.294404 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -268.447986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.447986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.676305 (E_RNA) where: Base-Base interactions energy: -200.887 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.477 local terms energy: -67.312978 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -228.271401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.271401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.095508 (E_RNA) where: Base-Base interactions energy: -159.125 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.024 local terms energy: -70.946234 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -223.957944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.957944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.312762 (E_RNA) where: Base-Base interactions energy: -162.067 where: short stacking energy: -56.197 Base-Backbone interact. energy: -1.864 local terms energy: -60.381082 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -6.848 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -193.827094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.827094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.993751 (E_RNA) where: Base-Base interactions energy: -142.729 where: short stacking energy: -57.217 Base-Backbone interact. energy: 2.056 local terms energy: -58.320922 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 5.167 (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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -325.208266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.208266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.269078 (E_RNA) where: Base-Base interactions energy: -226.892 where: short stacking energy: -91.220 Base-Backbone interact. energy: -0.494 local terms energy: -97.882842 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -333.792649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.792649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.151376 (E_RNA) where: Base-Base interactions energy: -245.038 where: short stacking energy: -95.036 Base-Backbone interact. energy: -0.217 local terms energy: -88.896256 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -24.652 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -295.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.652719 (E_RNA) where: Base-Base interactions energy: -216.206 where: short stacking energy: -79.445 Base-Backbone interact. energy: 1.145 local terms energy: -80.591418 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -282.611188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.611188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.768950 (E_RNA) where: Base-Base interactions energy: -202.113 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.745 local terms energy: -79.910951 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -267.716407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.930327 (E_RNA) where: Base-Base interactions energy: -191.910 where: short stacking energy: -69.588 Base-Backbone interact. energy: -1.994 local terms energy: -74.026472 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -254.272647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.272647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.837564 (E_RNA) where: Base-Base interactions energy: -183.396 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.070 local terms energy: -71.371854 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -209.105680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.105680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.260236 (E_RNA) where: Base-Base interactions energy: -147.406 where: short stacking energy: -55.093 Base-Backbone interact. energy: 5.147 local terms energy: -70.001517 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 3.155 (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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -209.342903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.342903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.023639 (E_RNA) where: Base-Base interactions energy: -144.959 where: short stacking energy: -57.796 Base-Backbone interact. energy: -1.155 local terms energy: -64.910085 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 1.681 (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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -335.598753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.598753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.785625 (E_RNA) where: Base-Base interactions energy: -244.308 where: short stacking energy: -93.070 Base-Backbone interact. energy: 0.598 local terms energy: -92.075492 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -21.726 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: 174 Temperature: 0.964286 Total energy: -323.862327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.862327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.989469 (E_RNA) where: Base-Base interactions energy: -227.696 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.505 local terms energy: -95.788621 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -292.661066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.661066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.686869 (E_RNA) where: Base-Base interactions energy: -205.723 where: short stacking energy: -77.027 Base-Backbone interact. energy: -0.025 local terms energy: -86.938708 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -15.512 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: 2 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -275.865504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.865504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.927723 (E_RNA) where: Base-Base interactions energy: -193.033 where: short stacking energy: -63.754 Base-Backbone interact. energy: -0.260 local terms energy: -82.634397 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -251.646787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.646787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.452970 (E_RNA) where: Base-Base interactions energy: -172.813 where: short stacking energy: -64.319 Base-Backbone interact. energy: 1.132 local terms energy: -80.772042 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -269.490969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.490969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.597074 (E_RNA) where: Base-Base interactions energy: -190.334 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.429 local terms energy: -78.833681 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -11.735 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: 174 Temperature: 1.285714 Total energy: -219.083574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.083574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.514606 (E_RNA) where: Base-Base interactions energy: -150.228 where: short stacking energy: -58.434 Base-Backbone interact. energy: 1.558 local terms energy: -70.844051 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -6.262 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: 174 Temperature: 1.350000 Total energy: -211.128937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.128937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.662344 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.759 local terms energy: -61.225148 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 1.533 (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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -336.696924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.696924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.844884 (E_RNA) where: Base-Base interactions energy: -237.770 where: short stacking energy: -93.146 Base-Backbone interact. energy: 0.220 local terms energy: -99.295518 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -307.072594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.072594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.107978 (E_RNA) where: Base-Base interactions energy: -226.641 where: short stacking energy: -82.223 Base-Backbone interact. energy: 0.104 local terms energy: -80.571297 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -310.782471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.782471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.839714 (E_RNA) where: Base-Base interactions energy: -221.020 where: short stacking energy: -90.438 Base-Backbone interact. energy: -0.669 local terms energy: -89.150461 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -285.512011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.512011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.597383 (E_RNA) where: Base-Base interactions energy: -201.435 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.493 local terms energy: -83.668909 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -15.399 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: 175 Temperature: 1.157143 Total energy: -279.070385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.070385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345764 (E_RNA) where: Base-Base interactions energy: -209.790 where: short stacking energy: -63.690 Base-Backbone interact. energy: 1.945 local terms energy: -71.500772 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -260.776928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.776928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.824432 (E_RNA) where: Base-Base interactions energy: -186.489 where: short stacking energy: -62.028 Base-Backbone interact. energy: 0.443 local terms energy: -74.777898 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -215.675153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.675153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.523917 (E_RNA) where: Base-Base interactions energy: -148.148 where: short stacking energy: -59.369 Base-Backbone interact. energy: -0.375 local terms energy: -68.000882 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.849 (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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -220.633091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.633091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.841655 (E_RNA) where: Base-Base interactions energy: -149.459 where: short stacking energy: -57.481 Base-Backbone interact. energy: -0.781 local terms energy: -71.601562 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -316.234860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.234860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.271844 (E_RNA) where: Base-Base interactions energy: -227.532 where: short stacking energy: -91.765 Base-Backbone interact. energy: 0.419 local terms energy: -89.159129 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -16.257 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: 176 Temperature: 0.964286 Total energy: -328.144188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.144188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.180653 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -91.650 Base-Backbone interact. energy: -0.462 local terms energy: -88.115157 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -321.811679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.811679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.824629 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -92.021 Base-Backbone interact. energy: -0.432 local terms energy: -92.851923 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -24.876 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: 4 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -277.722666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.722666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.997176 (E_RNA) where: Base-Base interactions energy: -193.634 where: short stacking energy: -77.178 Base-Backbone interact. energy: -0.493 local terms energy: -83.870132 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -14.614 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: 176 Temperature: 1.157143 Total energy: -265.580581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.580581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.883453 (E_RNA) where: Base-Base interactions energy: -192.121 where: short stacking energy: -63.198 Base-Backbone interact. energy: -0.087 local terms energy: -73.675717 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -12.939 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: 176 Temperature: 1.221429 Total energy: -273.074048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.074048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.548811 (E_RNA) where: Base-Base interactions energy: -198.605 where: short stacking energy: -72.537 Base-Backbone interact. energy: 5.531 local terms energy: -80.475036 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -214.136436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.136436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.998033 (E_RNA) where: Base-Base interactions energy: -152.968 where: short stacking energy: -58.149 Base-Backbone interact. energy: 2.387 local terms energy: -66.416836 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -210.483839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.483839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.040761 (E_RNA) where: Base-Base interactions energy: -144.035 where: short stacking energy: -60.270 Base-Backbone interact. energy: -1.049 local terms energy: -66.957578 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -13.859 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -307.486422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.486422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.591325 (E_RNA) where: Base-Base interactions energy: -217.872 where: short stacking energy: -79.016 Base-Backbone interact. energy: 1.539 local terms energy: -91.258410 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -15.129 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: 177 Temperature: 0.964286 Total energy: -330.307063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.307063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.444471 (E_RNA) where: Base-Base interactions energy: -232.692 where: short stacking energy: -90.624 Base-Backbone interact. energy: -0.394 local terms energy: -97.358108 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -313.591784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.591784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.668655 (E_RNA) where: Base-Base interactions energy: -228.606 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.624 local terms energy: -84.439485 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -280.895147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.895147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.010037 (E_RNA) where: Base-Base interactions energy: -196.019 where: short stacking energy: -86.404 Base-Backbone interact. energy: 0.461 local terms energy: -85.451850 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -268.739181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.739181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.943872 (E_RNA) where: Base-Base interactions energy: -196.081 where: short stacking energy: -65.255 Base-Backbone interact. energy: -0.594 local terms energy: -72.268784 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -8.334 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: 1 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -284.508285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.508285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.780680 (E_RNA) where: Base-Base interactions energy: -208.308 where: short stacking energy: -80.224 Base-Backbone interact. energy: -0.183 local terms energy: -76.289742 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -7.039 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -228.061153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.061153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.336518 (E_RNA) where: Base-Base interactions energy: -166.668 where: short stacking energy: -52.082 Base-Backbone interact. energy: -0.302 local terms energy: -61.366597 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -202.379105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.379105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.512874 (E_RNA) where: Base-Base interactions energy: -135.005 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.658 local terms energy: -72.850601 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -343.944951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.944951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.962701 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -100.407 Base-Backbone interact. energy: -0.777 local terms energy: -93.632356 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -24.077 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: 6 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -297.611157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.611157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.691273 (E_RNA) where: Base-Base interactions energy: -220.542 where: short stacking energy: -83.321 Base-Backbone interact. energy: 0.167 local terms energy: -77.315768 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -325.164535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.164535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.192402 (E_RNA) where: Base-Base interactions energy: -229.156 where: short stacking energy: -94.433 Base-Backbone interact. energy: -0.128 local terms energy: -95.908068 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -277.297521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.297521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.395036 (E_RNA) where: Base-Base interactions energy: -203.450 where: short stacking energy: -80.549 Base-Backbone interact. energy: 2.815 local terms energy: -76.759391 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -19.950 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: 178 Temperature: 1.157143 Total energy: -285.492413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.492413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.792056 (E_RNA) where: Base-Base interactions energy: -202.663 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.435 local terms energy: -82.694259 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -244.597704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.597704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.836511 (E_RNA) where: Base-Base interactions energy: -177.185 where: short stacking energy: -61.516 Base-Backbone interact. energy: 0.457 local terms energy: -68.109286 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -11.544 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: 178 Temperature: 1.285714 Total energy: -256.063373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.063373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.112413 (E_RNA) where: Base-Base interactions energy: -172.134 where: short stacking energy: -63.266 Base-Backbone interact. energy: -1.345 local terms energy: -82.632777 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -207.225898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.225898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237461 (E_RNA) where: Base-Base interactions energy: -144.217 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.550 local terms energy: -73.470632 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 11.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -338.962524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.962524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.296038 (E_RNA) where: Base-Base interactions energy: -243.256 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.560 local terms energy: -95.480117 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -335.762810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.762810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.853151 (E_RNA) where: Base-Base interactions energy: -243.793 where: short stacking energy: -97.580 Base-Backbone interact. energy: -0.413 local terms energy: -91.647919 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -24.859 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: 6 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -299.672303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.672303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.745385 (E_RNA) where: Base-Base interactions energy: -220.067 where: short stacking energy: -82.564 Base-Backbone interact. energy: 0.390 local terms energy: -80.068369 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -15.108 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: 1 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -302.837444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.837444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.848786 (E_RNA) where: Base-Base interactions energy: -219.770 where: short stacking energy: -81.977 Base-Backbone interact. energy: -1.181 local terms energy: -81.897802 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -284.879680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.879680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.093400 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -71.851 Base-Backbone interact. energy: -0.138 local terms energy: -84.393017 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -237.951885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.951885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.427863 (E_RNA) where: Base-Base interactions energy: -171.010 where: short stacking energy: -60.551 Base-Backbone interact. energy: 0.009 local terms energy: -67.426577 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -226.230771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.230771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.287539 (E_RNA) where: Base-Base interactions energy: -167.529 where: short stacking energy: -61.005 Base-Backbone interact. energy: 1.320 local terms energy: -60.079052 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -8.516 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: 179 Temperature: 1.350000 Total energy: -207.662850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.662850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648556 (E_RNA) where: Base-Base interactions energy: -148.447 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.473 local terms energy: -60.729315 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -341.891829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.891829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.134363 (E_RNA) where: Base-Base interactions energy: -241.154 where: short stacking energy: -102.173 Base-Backbone interact. energy: 0.655 local terms energy: -101.635979 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -23.603 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -324.621518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.698279 (E_RNA) where: Base-Base interactions energy: -240.209 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.271 local terms energy: -84.218617 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -22.273 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: 1 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -295.393283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.393283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.481302 (E_RNA) where: Base-Base interactions energy: -218.960 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.364 local terms energy: -76.157804 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -15.395 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: 6 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -293.834304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.834304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.083075 (E_RNA) where: Base-Base interactions energy: -216.256 where: short stacking energy: -74.745 Base-Backbone interact. energy: -0.254 local terms energy: -77.572297 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -16.527 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: 180 Temperature: 1.157143 Total energy: -270.301066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.301066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.429542 (E_RNA) where: Base-Base interactions energy: -196.185 where: short stacking energy: -70.782 Base-Backbone interact. energy: 2.277 local terms energy: -76.521077 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -16.958 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: 3 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -246.678425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.678425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.194824 (E_RNA) where: Base-Base interactions energy: -181.472 where: short stacking energy: -64.138 Base-Backbone interact. energy: 0.013 local terms energy: -65.736056 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -12.827 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: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -254.011285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.011285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.189717 (E_RNA) where: Base-Base interactions energy: -180.980 where: short stacking energy: -63.612 Base-Backbone interact. energy: 0.114 local terms energy: -73.324089 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -185.581736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.581736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.815101 (E_RNA) where: Base-Base interactions energy: -124.138 where: short stacking energy: -52.668 Base-Backbone interact. energy: -0.686 local terms energy: -62.991450 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 2.233 (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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -341.523404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.523404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.553651 (E_RNA) where: Base-Base interactions energy: -246.799 where: short stacking energy: -99.815 Base-Backbone interact. energy: -0.507 local terms energy: -94.247683 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -24.310 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: 181 Temperature: 0.964286 Total energy: -304.991507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.991507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.091408 (E_RNA) where: Base-Base interactions energy: -220.013 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.288 local terms energy: -84.789582 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -19.754 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: 181 Temperature: 1.028571 Total energy: -314.717067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.717067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.853230 (E_RNA) where: Base-Base interactions energy: -222.580 where: short stacking energy: -83.549 Base-Backbone interact. energy: -0.834 local terms energy: -91.439184 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -16.915 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: 6 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -277.315147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.315147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.505596 (E_RNA) where: Base-Base interactions energy: -199.709 where: short stacking energy: -79.865 Base-Backbone interact. energy: 0.666 local terms energy: -78.462172 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -267.060901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.060901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.209369 (E_RNA) where: Base-Base interactions energy: -190.229 where: short stacking energy: -75.547 Base-Backbone interact. energy: -0.039 local terms energy: -76.941135 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -15.409 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: 181 Temperature: 1.221429 Total energy: -251.080666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.080666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.618743 (E_RNA) where: Base-Base interactions energy: -182.628 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.204 local terms energy: -68.786778 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -236.906033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.906033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.494208 (E_RNA) where: Base-Base interactions energy: -160.304 where: short stacking energy: -62.565 Base-Backbone interact. energy: -0.750 local terms energy: -78.440731 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -201.492240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.492240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.553703 (E_RNA) where: Base-Base interactions energy: -139.618 where: short stacking energy: -58.946 Base-Backbone interact. energy: -0.287 local terms energy: -65.648673 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -12.395 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -328.173166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.173166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.356449 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.206 local terms energy: -95.184805 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -345.775860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.775860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.822241 (E_RNA) where: Base-Base interactions energy: -248.237 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.600 local terms energy: -96.984488 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -312.865300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.865300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.047799 (E_RNA) where: Base-Base interactions energy: -229.152 where: short stacking energy: -88.247 Base-Backbone interact. energy: 0.065 local terms energy: -83.960151 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -301.584548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.584548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.787569 (E_RNA) where: Base-Base interactions energy: -215.370 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.146 local terms energy: -86.271369 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -15.643 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: 182 Temperature: 1.157143 Total energy: -270.072085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.072085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.172563 (E_RNA) where: Base-Base interactions energy: -192.331 where: short stacking energy: -70.304 Base-Backbone interact. energy: 2.134 local terms energy: -79.974722 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -14.323 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: 4 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -267.247951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.247951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.266341 (E_RNA) where: Base-Base interactions energy: -187.445 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.145 local terms energy: -79.676212 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -195.538771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.538771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.264580 (E_RNA) where: Base-Base interactions energy: -139.014 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.481 local terms energy: -57.770320 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -213.449960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.449960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.662325 (E_RNA) where: Base-Base interactions energy: -160.271 where: short stacking energy: -58.648 Base-Backbone interact. energy: -0.202 local terms energy: -54.188812 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -329.385792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.385792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.469701 (E_RNA) where: Base-Base interactions energy: -240.767 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.918 local terms energy: -87.784454 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -18.933 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: 5 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -325.722674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.722674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.991052 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.472 local terms energy: -92.869756 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -311.683345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.683345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.709799 (E_RNA) where: Base-Base interactions energy: -224.381 where: short stacking energy: -84.570 Base-Backbone interact. energy: -0.834 local terms energy: -86.495111 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -18.298 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: 2 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -269.526876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.526876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.609399 (E_RNA) where: Base-Base interactions energy: -184.161 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.116 local terms energy: -85.332310 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -289.099726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.099726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.468829 (E_RNA) where: Base-Base interactions energy: -213.353 where: short stacking energy: -72.506 Base-Backbone interact. energy: 1.433 local terms energy: -77.548715 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -9.039 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: 4 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -272.792066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.792066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.804080 (E_RNA) where: Base-Base interactions energy: -186.198 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.187 local terms energy: -86.418879 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -17.199 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: 7 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -192.088146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.088146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.428254 (E_RNA) where: Base-Base interactions energy: -138.066 where: short stacking energy: -48.662 Base-Backbone interact. energy: 2.196 local terms energy: -60.557784 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -233.117036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.117036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.232169 (E_RNA) where: Base-Base interactions energy: -167.167 where: short stacking energy: -63.026 Base-Backbone interact. energy: 1.116 local terms energy: -67.181724 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -327.333787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.333787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.461401 (E_RNA) where: Base-Base interactions energy: -225.679 where: short stacking energy: -92.172 Base-Backbone interact. energy: -0.911 local terms energy: -100.871574 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -21.420 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: 184 Temperature: 0.964286 Total energy: -322.227638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.227638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.351915 (E_RNA) where: Base-Base interactions energy: -236.464 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.403 local terms energy: -85.484777 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -20.361 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: 8 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -321.037861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.037861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.399881 (E_RNA) where: Base-Base interactions energy: -224.113 where: short stacking energy: -93.734 Base-Backbone interact. energy: -0.292 local terms energy: -96.994977 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -273.840351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.840351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.957991 (E_RNA) where: Base-Base interactions energy: -202.487 where: short stacking energy: -74.488 Base-Backbone interact. energy: 2.242 local terms energy: -73.713315 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -9.325 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -19.383 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: 4 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -273.218185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.218185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.342056 (E_RNA) where: Base-Base interactions energy: -185.406 where: short stacking energy: -75.991 Base-Backbone interact. energy: -0.657 local terms energy: -87.279231 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -280.565651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.565651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.630934 (E_RNA) where: Base-Base interactions energy: -204.293 where: short stacking energy: -73.490 Base-Backbone interact. energy: 0.178 local terms energy: -76.515729 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -13.042 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: 3 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -240.239042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.239042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.368110 (E_RNA) where: Base-Base interactions energy: -181.134 where: short stacking energy: -65.934 Base-Backbone interact. energy: -1.736 local terms energy: -57.498383 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -8.192 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -210.472142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.472142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175246 (E_RNA) where: Base-Base interactions energy: -151.148 where: short stacking energy: -48.946 Base-Backbone interact. energy: 1.130 local terms energy: -63.157119 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -318.182944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.182944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.242723 (E_RNA) where: Base-Base interactions energy: -227.387 where: short stacking energy: -92.580 Base-Backbone interact. energy: -0.701 local terms energy: -90.154631 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -338.743758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.743758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.808260 (E_RNA) where: Base-Base interactions energy: -237.100 where: short stacking energy: -92.118 Base-Backbone interact. energy: -0.677 local terms energy: -101.030896 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -318.298741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.298741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.298741 (E_RNA) where: Base-Base interactions energy: -229.505 where: short stacking energy: -86.027 Base-Backbone interact. energy: 2.677 local terms energy: -91.470780 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -279.444091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.444091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.692562 (E_RNA) where: Base-Base interactions energy: -189.436 where: short stacking energy: -73.087 Base-Backbone interact. energy: -0.494 local terms energy: -89.762702 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -260.859541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.859541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.874701 (E_RNA) where: Base-Base interactions energy: -188.168 where: short stacking energy: -67.385 Base-Backbone interact. energy: 1.250 local terms energy: -73.956571 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -267.827327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.827327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.016772 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -72.081 Base-Backbone interact. energy: 1.154 local terms energy: -74.159409 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -11.963 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: 3 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -232.393696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.393696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.705268 (E_RNA) where: Base-Base interactions energy: -160.368 where: short stacking energy: -58.355 Base-Backbone interact. energy: -0.747 local terms energy: -71.590511 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -188.312309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.312309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.470969 (E_RNA) where: Base-Base interactions energy: -135.944 where: short stacking energy: -50.189 Base-Backbone interact. energy: 2.786 local terms energy: -58.313768 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 3.159 (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: 186 Temperature: 0.900000 Total energy: -336.950853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.950853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.248848 (E_RNA) where: Base-Base interactions energy: -244.389 where: short stacking energy: -101.021 Base-Backbone interact. energy: -1.353 local terms energy: -91.506568 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -322.645299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.645299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.726185 (E_RNA) where: Base-Base interactions energy: -224.236 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.113 local terms energy: -98.376453 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -22.099 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: 5 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -327.698426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.698426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.914743 (E_RNA) where: Base-Base interactions energy: -239.989 where: short stacking energy: -95.432 Base-Backbone interact. energy: -0.765 local terms energy: -87.160235 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -275.815117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.815117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.871295 (E_RNA) where: Base-Base interactions energy: -194.627 where: short stacking energy: -69.782 Base-Backbone interact. energy: -0.617 local terms energy: -80.626950 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -268.511855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.511855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.626040 (E_RNA) where: Base-Base interactions energy: -198.508 where: short stacking energy: -71.539 Base-Backbone interact. energy: 3.931 local terms energy: -74.048295 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -259.749424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.749424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.947345 (E_RNA) where: Base-Base interactions energy: -195.296 where: short stacking energy: -69.003 Base-Backbone interact. energy: 1.192 local terms energy: -65.843243 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -10.270 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -11.607 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: 3 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -242.416312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.416312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.920313 (E_RNA) where: Base-Base interactions energy: -177.870 where: short stacking energy: -64.634 Base-Backbone interact. energy: -1.933 local terms energy: -63.117010 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -6.500 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -191.636282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.636282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.057455 (E_RNA) where: Base-Base interactions energy: -132.597 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.298 local terms energy: -63.162423 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -7.270 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: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -336.350082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.350082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.442584 (E_RNA) where: Base-Base interactions energy: -244.402 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.508 local terms energy: -91.531947 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -26.378 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: 187 Temperature: 0.964286 Total energy: -334.177347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.177347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.221855 (E_RNA) where: Base-Base interactions energy: -237.477 where: short stacking energy: -96.772 Base-Backbone interact. energy: -0.824 local terms energy: -95.920458 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -21.338 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: 187 Temperature: 1.028571 Total energy: -314.825671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.825671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.951582 (E_RNA) where: Base-Base interactions energy: -226.974 where: short stacking energy: -88.671 Base-Backbone interact. energy: -0.360 local terms energy: -87.617445 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -18.549 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: 6 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -278.730467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.730467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.786410 (E_RNA) where: Base-Base interactions energy: -206.718 where: short stacking energy: -69.001 Base-Backbone interact. energy: -1.276 local terms energy: -70.791944 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -260.373428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.373428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.422359 (E_RNA) where: Base-Base interactions energy: -184.484 where: short stacking energy: -68.241 Base-Backbone interact. energy: -0.810 local terms energy: -75.128158 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -235.189044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.189044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.039623 (E_RNA) where: Base-Base interactions energy: -162.512 where: short stacking energy: -57.100 Base-Backbone interact. energy: 0.591 local terms energy: -74.118766 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -268.621788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.621788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.706878 (E_RNA) where: Base-Base interactions energy: -206.495 where: short stacking energy: -76.260 Base-Backbone interact. energy: 0.097 local terms energy: -62.309128 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -203.064367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.064367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.203295 (E_RNA) where: Base-Base interactions energy: -150.088 where: short stacking energy: -57.349 Base-Backbone interact. energy: -0.094 local terms energy: -64.021775 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 11.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -345.321971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.321971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.422521 (E_RNA) where: Base-Base interactions energy: -247.069 where: short stacking energy: -99.729 Base-Backbone interact. energy: -0.253 local terms energy: -98.100373 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -334.027020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.027020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.093018 (E_RNA) where: Base-Base interactions energy: -243.564 where: short stacking energy: -95.049 Base-Backbone interact. energy: -1.925 local terms energy: -88.603891 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -21.985 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: 1 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -321.021902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.021902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.170354 (E_RNA) where: Base-Base interactions energy: -235.692 where: short stacking energy: -96.982 Base-Backbone interact. energy: -0.668 local terms energy: -84.811019 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -23.827 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: 6 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -263.895044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.895044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.324688 (E_RNA) where: Base-Base interactions energy: -192.512 where: short stacking energy: -66.952 Base-Backbone interact. energy: 4.371 local terms energy: -76.184585 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -245.003408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.003408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.166461 (E_RNA) where: Base-Base interactions energy: -182.306 where: short stacking energy: -62.346 Base-Backbone interact. energy: 0.300 local terms energy: -63.160533 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -10.126 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: 4 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -247.879921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.879921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.060724 (E_RNA) where: Base-Base interactions energy: -177.814 where: short stacking energy: -57.562 Base-Backbone interact. energy: -0.316 local terms energy: -69.931236 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -11.223 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: 188 Temperature: 1.285714 Total energy: -272.903287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.903287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.059621 (E_RNA) where: Base-Base interactions energy: -199.019 where: short stacking energy: -64.577 Base-Backbone interact. energy: 0.052 local terms energy: -74.092797 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -15.038 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: 188 Temperature: 1.350000 Total energy: -211.044599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.044599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.335130 (E_RNA) where: Base-Base interactions energy: -143.218 where: short stacking energy: -55.559 Base-Backbone interact. energy: -0.354 local terms energy: -73.763249 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -11.478 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: 189 Temperature: 0.900000 Total energy: -343.207447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.207447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.375117 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.569 local terms energy: -99.970343 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -25.778 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: 189 Temperature: 0.964286 Total energy: -319.169861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.169861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.297219 (E_RNA) where: Base-Base interactions energy: -232.161 where: short stacking energy: -89.467 Base-Backbone interact. energy: -0.881 local terms energy: -86.255818 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -321.450164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.450164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.563486 (E_RNA) where: Base-Base interactions energy: -233.517 where: short stacking energy: -97.143 Base-Backbone interact. energy: -0.277 local terms energy: -87.769770 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -23.785 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: 3 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -248.562560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.562560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.770807 (E_RNA) where: Base-Base interactions energy: -177.963 where: short stacking energy: -63.579 Base-Backbone interact. energy: 0.182 local terms energy: -70.990210 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -256.831052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.831052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.911324 (E_RNA) where: Base-Base interactions energy: -182.455 where: short stacking energy: -65.414 Base-Backbone interact. energy: 2.152 local terms energy: -76.608303 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -12.080 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: 189 Temperature: 1.221429 Total energy: -269.470730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.470730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.649617 (E_RNA) where: Base-Base interactions energy: -194.739 where: short stacking energy: -66.924 Base-Backbone interact. energy: -0.388 local terms energy: -74.522239 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -251.465718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.465718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.538143 (E_RNA) where: Base-Base interactions energy: -170.336 where: short stacking energy: -60.851 Base-Backbone interact. energy: 0.324 local terms energy: -81.526335 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -17.070 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -218.256923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.256923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.831395 (E_RNA) where: Base-Base interactions energy: -156.740 where: short stacking energy: -57.413 Base-Backbone interact. energy: -1.097 local terms energy: -65.994175 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. 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: -335.256350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.256350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.366582 (E_RNA) where: Base-Base interactions energy: -237.700 where: short stacking energy: -97.120 Base-Backbone interact. energy: -0.776 local terms energy: -96.890573 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -25.809 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: 1 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -315.784910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.785840 (E_RNA) where: Base-Base interactions energy: -229.831 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.368 local terms energy: -85.587181 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -324.752221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.752221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.791243 (E_RNA) where: Base-Base interactions energy: -227.433 where: short stacking energy: -98.774 Base-Backbone interact. energy: -0.571 local terms energy: -96.787315 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -26.543 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: 190 Temperature: 1.092857 Total energy: -258.947565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.947565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.212365 (E_RNA) where: Base-Base interactions energy: -187.635 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.356 local terms energy: -71.221225 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -259.657057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.657057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.694420 (E_RNA) where: Base-Base interactions energy: -192.359 where: short stacking energy: -65.757 Base-Backbone interact. energy: 0.039 local terms energy: -67.373701 where: bonds (distance) C4'-P energy: -5.846 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -259.801169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.801169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.917902 (E_RNA) where: Base-Base interactions energy: -193.151 where: short stacking energy: -67.383 Base-Backbone interact. energy: 0.727 local terms energy: -67.493691 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -236.570092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.570092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.242483 (E_RNA) where: Base-Base interactions energy: -173.096 where: short stacking energy: -65.109 Base-Backbone interact. energy: 0.505 local terms energy: -66.651587 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -10.833 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 2.672 (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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -250.064598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.064598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.438572 (E_RNA) where: Base-Base interactions energy: -170.643 where: short stacking energy: -67.784 Base-Backbone interact. energy: 2.201 local terms energy: -81.997073 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -339.039792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.039792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.180760 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -101.937 Base-Backbone interact. energy: 1.228 local terms energy: -99.693128 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -319.637999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.637999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.682194 (E_RNA) where: Base-Base interactions energy: -226.840 where: short stacking energy: -93.179 Base-Backbone interact. energy: 2.182 local terms energy: -95.024312 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -311.708484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.708484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.852811 (E_RNA) where: Base-Base interactions energy: -224.157 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.438 local terms energy: -87.257257 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -20.974 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: 2 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -266.588601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.588601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.820474 (E_RNA) where: Base-Base interactions energy: -192.455 where: short stacking energy: -76.177 Base-Backbone interact. energy: 0.609 local terms energy: -74.975397 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -21.630 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: 191 Temperature: 1.157143 Total energy: -243.580514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.580514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.822928 (E_RNA) where: Base-Base interactions energy: -172.185 where: short stacking energy: -60.599 Base-Backbone interact. energy: -0.355 local terms energy: -71.282941 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -230.914186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.914186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.775757 (E_RNA) where: Base-Base interactions energy: -163.767 where: short stacking energy: -69.506 Base-Backbone interact. energy: -0.092 local terms energy: -70.916188 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 3.862 (S_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: 191 Temperature: 1.285714 Total energy: -247.544308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.544308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.716823 (E_RNA) where: Base-Base interactions energy: -179.033 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.744 local terms energy: -67.939664 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -10.159 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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -244.971074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.971074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.261728 (E_RNA) where: Base-Base interactions energy: -170.595 where: short stacking energy: -72.579 Base-Backbone interact. energy: 0.671 local terms energy: -77.337815 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 2.291 (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: 192 Temperature: 0.900000 Total energy: -351.831121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.831121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.915429 (E_RNA) where: Base-Base interactions energy: -249.524 where: short stacking energy: -102.374 Base-Backbone interact. energy: -0.212 local terms energy: -102.179317 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -27.350 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: 5 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -319.572405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.572405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.603543 (E_RNA) where: Base-Base interactions energy: -224.794 where: short stacking energy: -89.313 Base-Backbone interact. energy: 0.020 local terms energy: -94.828827 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -24.677 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: 192 Temperature: 1.028571 Total energy: -298.177848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.177848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.408355 (E_RNA) where: Base-Base interactions energy: -213.712 where: short stacking energy: -77.050 Base-Backbone interact. energy: 1.459 local terms energy: -86.155347 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -290.303210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.303210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.687322 (E_RNA) where: Base-Base interactions energy: -201.734 where: short stacking energy: -76.474 Base-Backbone interact. energy: 0.736 local terms energy: -89.689076 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -240.387822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.387822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.661361 (E_RNA) where: Base-Base interactions energy: -164.702 where: short stacking energy: -60.931 Base-Backbone interact. energy: -1.522 local terms energy: -78.437244 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -264.813071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.813071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.216347 (E_RNA) where: Base-Base interactions energy: -191.802 where: short stacking energy: -69.943 Base-Backbone interact. energy: -1.751 local terms energy: -71.662671 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -231.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.126457 (E_RNA) where: Base-Base interactions energy: -156.379 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.024 local terms energy: -75.723779 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -9.590 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -252.117423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.117423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.124719 (E_RNA) where: Base-Base interactions energy: -185.384 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.626 local terms energy: -66.114921 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -344.998642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.998642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.034628 (E_RNA) where: Base-Base interactions energy: -249.082 where: short stacking energy: -99.311 Base-Backbone interact. energy: -0.504 local terms energy: -95.448746 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -319.630774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.630774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.650133 (E_RNA) where: Base-Base interactions energy: -227.547 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.766 local terms energy: -91.337695 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -23.674 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: 1 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -303.879707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.879707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.884545 (E_RNA) where: Base-Base interactions energy: -220.261 where: short stacking energy: -81.701 Base-Backbone interact. energy: -0.474 local terms energy: -83.148738 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -254.012397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.012397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.665195 (E_RNA) where: Base-Base interactions energy: -174.946 where: short stacking energy: -70.959 Base-Backbone interact. energy: 3.587 local terms energy: -84.305908 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 1.653 (S_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: 193 Temperature: 1.157143 Total energy: -273.015747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.015747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.139415 (E_RNA) where: Base-Base interactions energy: -183.969 where: short stacking energy: -68.735 Base-Backbone interact. energy: 1.512 local terms energy: -90.682482 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -17.919 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: 4 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -236.783648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.783648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.824964 (E_RNA) where: Base-Base interactions energy: -156.457 where: short stacking energy: -63.253 Base-Backbone interact. energy: 0.271 local terms energy: -80.638978 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -243.359405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.359405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.277705 (E_RNA) where: Base-Base interactions energy: -169.909 where: short stacking energy: -71.560 Base-Backbone interact. energy: -1.195 local terms energy: -73.173351 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -235.920725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.920725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.044875 (E_RNA) where: Base-Base interactions energy: -171.404 where: short stacking energy: -60.039 Base-Backbone interact. energy: 2.621 local terms energy: -67.262089 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -8.278 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: 194 Temperature: 0.900000 Total energy: -334.632252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.632252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.635256 (E_RNA) where: Base-Base interactions energy: -242.674 where: short stacking energy: -92.969 Base-Backbone interact. energy: -0.388 local terms energy: -91.572372 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -23.845 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: 194 Temperature: 0.964286 Total energy: -314.383131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.383131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.497166 (E_RNA) where: Base-Base interactions energy: -223.854 where: short stacking energy: -88.849 Base-Backbone interact. energy: -1.136 local terms energy: -89.507383 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -19.964 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: 1 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -312.833574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.833574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.903923 (E_RNA) where: Base-Base interactions energy: -218.884 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.160 local terms energy: -93.859725 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -20.941 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: -246.374179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.374179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.220223 (E_RNA) where: Base-Base interactions energy: -164.223 where: short stacking energy: -63.089 Base-Backbone interact. energy: -1.352 local terms energy: -83.645642 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -17.342 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -249.718463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.718463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.944390 (E_RNA) where: Base-Base interactions energy: -173.197 where: short stacking energy: -66.811 Base-Backbone interact. energy: 0.793 local terms energy: -77.539703 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -262.544330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.544330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.732632 (E_RNA) where: Base-Base interactions energy: -179.047 where: short stacking energy: -61.470 Base-Backbone interact. energy: -0.163 local terms energy: -83.522765 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -231.603698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.603698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.775626 (E_RNA) where: Base-Base interactions energy: -157.452 where: short stacking energy: -57.902 Base-Backbone interact. energy: -0.644 local terms energy: -73.679731 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -12.766 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -229.387576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.387576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.770271 (E_RNA) where: Base-Base interactions energy: -164.844 where: short stacking energy: -57.289 Base-Backbone interact. energy: -1.225 local terms energy: -63.701163 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -8.252 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: 195 Temperature: 0.900000 Total energy: -343.248221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.248221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.375326 (E_RNA) where: Base-Base interactions energy: -250.143 where: short stacking energy: -99.630 Base-Backbone interact. energy: -0.615 local terms energy: -92.617054 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -25.309 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: 1 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -324.658103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.658103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.701654 (E_RNA) where: Base-Base interactions energy: -232.312 where: short stacking energy: -91.762 Base-Backbone interact. energy: -0.269 local terms energy: -92.120266 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -18.347 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: 5 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -321.276418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.276418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.465179 (E_RNA) where: Base-Base interactions energy: -227.395 where: short stacking energy: -94.594 Base-Backbone interact. energy: -0.268 local terms energy: -93.801931 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -271.417357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.417357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.604872 (E_RNA) where: Base-Base interactions energy: -192.831 where: short stacking energy: -75.843 Base-Backbone interact. energy: 1.287 local terms energy: -80.061755 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -19.802 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: 7 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -254.427602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.427602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.884794 (E_RNA) where: Base-Base interactions energy: -183.412 where: short stacking energy: -78.448 Base-Backbone interact. energy: 0.672 local terms energy: -74.144378 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -237.304568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.304568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.639170 (E_RNA) where: Base-Base interactions energy: -165.147 where: short stacking energy: -63.514 Base-Backbone interact. energy: -0.865 local terms energy: -71.626753 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -11.864 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: 2 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -273.094139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.094139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.198658 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -70.260 Base-Backbone interact. energy: 0.697 local terms energy: -78.447555 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -203.629417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.629417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.111613 (E_RNA) where: Base-Base interactions energy: -155.499 where: short stacking energy: -56.779 Base-Backbone interact. energy: -0.616 local terms energy: -50.997172 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -3.329 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -345.379721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.379721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.477372 (E_RNA) where: Base-Base interactions energy: -245.716 where: short stacking energy: -101.368 Base-Backbone interact. energy: -0.662 local terms energy: -99.098654 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -25.318 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: 1 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -332.380944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.380944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.397223 (E_RNA) where: Base-Base interactions energy: -236.367 where: short stacking energy: -98.351 Base-Backbone interact. energy: -0.274 local terms energy: -95.755797 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -23.424 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: 196 Temperature: 1.028571 Total energy: -280.623903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.623903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.683253 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -80.106 Base-Backbone interact. energy: -0.232 local terms energy: -77.174733 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -15.922 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: 5 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -307.818735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.818735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.968465 (E_RNA) where: Base-Base interactions energy: -222.602 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.666 local terms energy: -84.701089 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -249.179004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.179004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.647332 (E_RNA) where: Base-Base interactions energy: -177.138 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.515 local terms energy: -75.994741 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -252.545127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.545127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.203032 (E_RNA) where: Base-Base interactions energy: -187.659 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.381 local terms energy: -65.162231 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -275.269857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.269857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.278276 (E_RNA) where: Base-Base interactions energy: -196.179 where: short stacking energy: -74.319 Base-Backbone interact. energy: 0.014 local terms energy: -79.113338 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -13.710 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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -189.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.311023 (E_RNA) where: Base-Base interactions energy: -127.000 where: short stacking energy: -56.674 Base-Backbone interact. energy: -0.816 local terms energy: -67.494684 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -338.828040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.828040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.900940 (E_RNA) where: Base-Base interactions energy: -243.493 where: short stacking energy: -102.760 Base-Backbone interact. energy: -0.659 local terms energy: -94.749047 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -25.447 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: 197 Temperature: 0.964286 Total energy: -327.957641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.957641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.957641 (E_RNA) where: Base-Base interactions energy: -229.685 where: short stacking energy: -95.669 Base-Backbone interact. energy: -0.212 local terms energy: -98.060221 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -293.662629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.662629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.729706 (E_RNA) where: Base-Base interactions energy: -213.113 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.942 local terms energy: -79.674627 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -15.573 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: 5 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -317.722379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.722379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.859148 (E_RNA) where: Base-Base interactions energy: -230.878 where: short stacking energy: -90.822 Base-Backbone interact. energy: 0.278 local terms energy: -87.258719 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -19.989 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: 7 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -246.896440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.896440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.621058 (E_RNA) where: Base-Base interactions energy: -171.512 where: short stacking energy: -63.813 Base-Backbone interact. energy: -1.893 local terms energy: -77.216189 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -251.893826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.893826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.352019 (E_RNA) where: Base-Base interactions energy: -182.239 where: short stacking energy: -62.726 Base-Backbone interact. energy: -0.179 local terms energy: -69.934133 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -13.742 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: 6 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -233.068749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.068749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.231053 (E_RNA) where: Base-Base interactions energy: -166.402 where: short stacking energy: -58.146 Base-Backbone interact. energy: -0.614 local terms energy: -66.215725 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -194.440697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.440697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.180954 (E_RNA) where: Base-Base interactions energy: -138.581 where: short stacking energy: -39.734 Base-Backbone interact. energy: 0.855 local terms energy: -59.454522 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -331.926597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.926597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.009826 (E_RNA) where: Base-Base interactions energy: -234.670 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.848 local terms energy: -96.491748 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -339.453161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.453161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.830460 (E_RNA) where: Base-Base interactions energy: -244.862 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.300 local terms energy: -94.668125 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -24.390 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -322.112969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.112969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.112969 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -85.409 Base-Backbone interact. energy: -0.861 local terms energy: -96.580107 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -269.972908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.972908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.235544 (E_RNA) where: Base-Base interactions energy: -183.725 where: short stacking energy: -76.728 Base-Backbone interact. energy: 0.560 local terms energy: -87.069685 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -264.926794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.926794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.104008 (E_RNA) where: Base-Base interactions energy: -195.156 where: short stacking energy: -73.567 Base-Backbone interact. energy: 1.207 local terms energy: -71.155144 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -254.899347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.899347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.488538 (E_RNA) where: Base-Base interactions energy: -181.339 where: short stacking energy: -68.967 Base-Backbone interact. energy: -0.375 local terms energy: -76.775256 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 3.589 (S_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: 198 Temperature: 1.285714 Total energy: -241.653659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.653659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.870221 (E_RNA) where: Base-Base interactions energy: -162.563 where: short stacking energy: -58.949 Base-Backbone interact. energy: -0.974 local terms energy: -78.333113 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -178.140089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.140089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.723935 (E_RNA) where: Base-Base interactions energy: -116.015 where: short stacking energy: -41.348 Base-Backbone interact. energy: -0.665 local terms energy: -68.044203 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -322.367380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.367380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.367380 (E_RNA) where: Base-Base interactions energy: -236.376 where: short stacking energy: -95.399 Base-Backbone interact. energy: 1.276 local terms energy: -87.267056 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -339.295865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.295865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.522661 (E_RNA) where: Base-Base interactions energy: -243.067 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.194 local terms energy: -96.261045 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -297.560582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.560582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.833471 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.830 local terms energy: -88.781078 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -287.765231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.765231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.079493 (E_RNA) where: Base-Base interactions energy: -202.629 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.396 local terms energy: -85.054460 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -258.291357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.291357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.304816 (E_RNA) where: Base-Base interactions energy: -183.732 where: short stacking energy: -61.612 Base-Backbone interact. energy: -0.446 local terms energy: -74.126767 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -243.638427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.638427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.183336 (E_RNA) where: Base-Base interactions energy: -166.963 where: short stacking energy: -73.217 Base-Backbone interact. energy: -1.078 local terms energy: -78.142595 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -239.070847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.070847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.241668 (E_RNA) where: Base-Base interactions energy: -177.756 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.579 local terms energy: -60.906142 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -180.624378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.624378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.255846 (E_RNA) where: Base-Base interactions energy: -119.624 where: short stacking energy: -49.788 Base-Backbone interact. energy: 2.031 local terms energy: -70.662423 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -351.579832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.750656 (E_RNA) where: Base-Base interactions energy: -252.138 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.997 local terms energy: -98.615814 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -23.307 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: 200 Temperature: 0.964286 Total energy: -327.407248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.407248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.498574 (E_RNA) where: Base-Base interactions energy: -230.638 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.441 local terms energy: -96.419246 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -297.844203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.844203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.930646 (E_RNA) where: Base-Base interactions energy: -223.337 where: short stacking energy: -92.326 Base-Backbone interact. energy: 0.371 local terms energy: -74.963929 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -19.879 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -296.525885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.525885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.670162 (E_RNA) where: Base-Base interactions energy: -208.385 where: short stacking energy: -79.837 Base-Backbone interact. energy: -0.642 local terms energy: -87.643604 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -16.810 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: 7 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -253.730546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.730546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.446518 (E_RNA) where: Base-Base interactions energy: -180.185 where: short stacking energy: -75.326 Base-Backbone interact. energy: 0.760 local terms energy: -77.021133 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -257.464116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.464116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.650025 (E_RNA) where: Base-Base interactions energy: -183.285 where: short stacking energy: -58.681 Base-Backbone interact. energy: -0.498 local terms energy: -73.867329 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -251.995492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.995492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.015314 (E_RNA) where: Base-Base interactions energy: -180.080 where: short stacking energy: -60.321 Base-Backbone interact. energy: -0.829 local terms energy: -71.106271 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -10.648 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -208.896105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.896105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.759188 (E_RNA) where: Base-Base interactions energy: -156.670 where: short stacking energy: -70.983 Base-Backbone interact. energy: -0.370 local terms energy: -56.719406 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: -5.829 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -346.398669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.398669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.462490 (E_RNA) where: Base-Base interactions energy: -251.545 where: short stacking energy: -100.703 Base-Backbone interact. energy: -0.856 local terms energy: -94.061462 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -23.111 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: 201 Temperature: 0.964286 Total energy: -334.617823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.617823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.825723 (E_RNA) where: Base-Base interactions energy: -232.887 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.959 local terms energy: -100.980584 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -22.645 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: 2 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -290.656908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.656908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.710416 (E_RNA) where: Base-Base interactions energy: -208.009 where: short stacking energy: -87.900 Base-Backbone interact. energy: 0.737 local terms energy: -83.438769 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -18.541 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: 5 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -312.075953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.075953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.112717 (E_RNA) where: Base-Base interactions energy: -227.928 where: short stacking energy: -85.814 Base-Backbone interact. energy: 0.044 local terms energy: -84.228288 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -257.573659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.573659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.090856 (E_RNA) where: Base-Base interactions energy: -175.946 where: short stacking energy: -76.315 Base-Backbone interact. energy: -0.865 local terms energy: -83.280113 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -258.935910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.935910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.036921 (E_RNA) where: Base-Base interactions energy: -191.276 where: short stacking energy: -66.659 Base-Backbone interact. energy: -2.598 local terms energy: -65.162792 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -1.915 tors. eta vs tors. theta energy: -14.057 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: 4 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -256.731160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.731160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.121622 (E_RNA) where: Base-Base interactions energy: -174.673 where: short stacking energy: -71.862 Base-Backbone interact. energy: -0.346 local terms energy: -82.102764 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -185.108522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.108522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.914615 (E_RNA) where: Base-Base interactions energy: -133.929 where: short stacking energy: -50.284 Base-Backbone interact. energy: 3.230 local terms energy: -57.215194 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -341.780422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.780422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.789957 (E_RNA) where: Base-Base interactions energy: -236.875 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.464 local terms energy: -104.450725 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -337.584120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.584120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.846218 (E_RNA) where: Base-Base interactions energy: -247.401 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.246 local terms energy: -90.199590 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -24.903 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: 5 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -304.085453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.085453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.104169 (E_RNA) where: Base-Base interactions energy: -237.272 where: short stacking energy: -80.022 Base-Backbone interact. energy: 0.559 local terms energy: -67.390822 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -280.940259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.940259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.033119 (E_RNA) where: Base-Base interactions energy: -203.819 where: short stacking energy: -83.688 Base-Backbone interact. energy: 2.315 local terms energy: -79.528463 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -18.808 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: 6 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -270.811466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.811466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.854815 (E_RNA) where: Base-Base interactions energy: -187.940 where: short stacking energy: -69.370 Base-Backbone interact. energy: 0.283 local terms energy: -83.198310 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -259.417801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.417801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.517970 (E_RNA) where: Base-Base interactions energy: -179.989 where: short stacking energy: -78.921 Base-Backbone interact. energy: -0.260 local terms energy: -81.268630 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -257.150166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.150166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.270966 (E_RNA) where: Base-Base interactions energy: -174.129 where: short stacking energy: -66.268 Base-Backbone interact. energy: -1.741 local terms energy: -81.400991 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -193.492480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.492480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.102561 (E_RNA) where: Base-Base interactions energy: -134.890 where: short stacking energy: -49.904 Base-Backbone interact. energy: -0.315 local terms energy: -60.897190 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -340.238465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.238465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.287962 (E_RNA) where: Base-Base interactions energy: -253.148 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.408 local terms energy: -86.731933 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -339.741701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.741701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.949693 (E_RNA) where: Base-Base interactions energy: -245.503 where: short stacking energy: -102.542 Base-Backbone interact. energy: -0.167 local terms energy: -94.280159 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -23.011 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: 5 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -298.143011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.143011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.273352 (E_RNA) where: Base-Base interactions energy: -218.641 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.829 local terms energy: -78.803585 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -19.530 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: 6 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -279.617071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.617071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.736631 (E_RNA) where: Base-Base interactions energy: -206.888 where: short stacking energy: -74.859 Base-Backbone interact. energy: 0.266 local terms energy: -73.114807 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -12.080 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: 203 Temperature: 1.157143 Total energy: -269.243248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.243248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.398545 (E_RNA) where: Base-Base interactions energy: -193.798 where: short stacking energy: -71.350 Base-Backbone interact. energy: -0.632 local terms energy: -74.968396 where: bonds (distance) C4'-P energy: -8.515 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -14.713 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: 4 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -257.179432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.179432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.234378 (E_RNA) where: Base-Base interactions energy: -185.877 where: short stacking energy: -68.348 Base-Backbone interact. energy: -0.321 local terms energy: -71.036000 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -14.253 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: 203 Temperature: 1.285714 Total energy: -253.475302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.332419 (E_RNA) where: Base-Base interactions energy: -181.656 where: short stacking energy: -70.713 Base-Backbone interact. energy: -0.424 local terms energy: -75.252869 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -219.671952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.071802 (E_RNA) where: Base-Base interactions energy: -161.630 where: short stacking energy: -64.078 Base-Backbone interact. energy: -1.134 local terms energy: -58.307252 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -3.427 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -330.808608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.808608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937772 (E_RNA) where: Base-Base interactions energy: -236.615 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.163 local terms energy: -94.159944 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -331.405070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.405070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.417810 (E_RNA) where: Base-Base interactions energy: -243.271 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.375 local terms energy: -87.772195 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -24.060 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: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -280.688691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.688691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.739838 (E_RNA) where: Base-Base interactions energy: -196.758 where: short stacking energy: -75.207 Base-Backbone interact. energy: 0.186 local terms energy: -84.167509 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -294.058979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.058979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.098489 (E_RNA) where: Base-Base interactions energy: -211.203 where: short stacking energy: -87.615 Base-Backbone interact. energy: -0.288 local terms energy: -82.607635 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -275.132939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.132939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.451152 (E_RNA) where: Base-Base interactions energy: -203.847 where: short stacking energy: -83.777 Base-Backbone interact. energy: -0.740 local terms energy: -70.864643 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -274.955774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.955774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.028707 (E_RNA) where: Base-Base interactions energy: -198.943 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.302 local terms energy: -75.784049 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -222.678888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.678888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.285666 (E_RNA) where: Base-Base interactions energy: -154.246 where: short stacking energy: -61.714 Base-Backbone interact. energy: -0.222 local terms energy: -73.818512 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -199.254418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.254418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.068688 (E_RNA) where: Base-Base interactions energy: -133.686 where: short stacking energy: -51.640 Base-Backbone interact. energy: -0.475 local terms energy: -70.908469 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -337.849926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.849926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.054977 (E_RNA) where: Base-Base interactions energy: -239.755 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.209 local terms energy: -98.091223 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -22.970 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: 205 Temperature: 0.964286 Total energy: -329.449129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.649485 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.309 local terms energy: -95.882395 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -290.378564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.378564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.378564 (E_RNA) where: Base-Base interactions energy: -207.504 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.539 local terms energy: -82.335662 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -11.518 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: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -276.969646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.969646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.013306 (E_RNA) where: Base-Base interactions energy: -205.674 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.006 local terms energy: -71.333987 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -15.209 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: 5 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -291.862320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.862320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.975077 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -80.656 Base-Backbone interact. energy: -0.426 local terms energy: -85.319110 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -16.257 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: 2 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -271.994449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.994449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.126443 (E_RNA) where: Base-Base interactions energy: -192.264 where: short stacking energy: -76.879 Base-Backbone interact. energy: 1.510 local terms energy: -81.373036 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -20.143 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: 7 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -231.125390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.125390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.260115 (E_RNA) where: Base-Base interactions energy: -155.054 where: short stacking energy: -56.071 Base-Backbone interact. energy: -0.144 local terms energy: -78.061940 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 2.135 (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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -233.669154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.669154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.522887 (E_RNA) where: Base-Base interactions energy: -158.596 where: short stacking energy: -57.794 Base-Backbone interact. energy: 0.270 local terms energy: -79.197402 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 3.854 (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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -343.603681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.603681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.648712 (E_RNA) where: Base-Base interactions energy: -246.696 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.380 local terms energy: -96.572879 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -23.314 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: 206 Temperature: 0.964286 Total energy: -332.760804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.760804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899238 (E_RNA) where: Base-Base interactions energy: -234.156 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.227 local terms energy: -98.515768 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -24.177 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: 4 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -270.624030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.624030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.938557 (E_RNA) where: Base-Base interactions energy: -185.405 where: short stacking energy: -67.029 Base-Backbone interact. energy: -0.676 local terms energy: -84.857223 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -13.928 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -282.766737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.766737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.888318 (E_RNA) where: Base-Base interactions energy: -210.057 where: short stacking energy: -79.228 Base-Backbone interact. energy: -0.528 local terms energy: -72.303310 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -15.436 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -286.146500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.146500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261942 (E_RNA) where: Base-Base interactions energy: -204.580 where: short stacking energy: -76.963 Base-Backbone interact. energy: -0.428 local terms energy: -81.253851 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -14.680 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: 206 Temperature: 1.221429 Total energy: -293.253157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.253157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.654364 (E_RNA) where: Base-Base interactions energy: -201.102 where: short stacking energy: -84.424 Base-Backbone interact. energy: 1.402 local terms energy: -93.955030 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -241.727449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.727449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.810666 (E_RNA) where: Base-Base interactions energy: -170.765 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.871 local terms energy: -70.173987 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -11.084 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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -227.952643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.952643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.720352 (E_RNA) where: Base-Base interactions energy: -157.459 where: short stacking energy: -64.392 Base-Backbone interact. energy: -0.265 local terms energy: -72.995663 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -329.633581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.633581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.805232 (E_RNA) where: Base-Base interactions energy: -234.941 where: short stacking energy: -94.099 Base-Backbone interact. energy: -0.392 local terms energy: -94.472206 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -20.272 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: 207 Temperature: 0.964286 Total energy: -333.613643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.613643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.742239 (E_RNA) where: Base-Base interactions energy: -244.119 where: short stacking energy: -94.599 Base-Backbone interact. energy: -0.248 local terms energy: -89.375133 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -24.272 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: 207 Temperature: 1.028571 Total energy: -267.107867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.107867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.304428 (E_RNA) where: Base-Base interactions energy: -188.506 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.237 local terms energy: -78.561446 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -293.849198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.849198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.030319 (E_RNA) where: Base-Base interactions energy: -214.372 where: short stacking energy: -82.730 Base-Backbone interact. energy: -0.624 local terms energy: -79.034973 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -269.210760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.210760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.329145 (E_RNA) where: Base-Base interactions energy: -192.871 where: short stacking energy: -73.380 Base-Backbone interact. energy: -0.529 local terms energy: -75.929795 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -270.045357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.045357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.218191 (E_RNA) where: Base-Base interactions energy: -181.009 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.908 local terms energy: -88.301418 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -240.566330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.566330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.795327 (E_RNA) where: Base-Base interactions energy: -171.955 where: short stacking energy: -57.530 Base-Backbone interact. energy: -0.698 local terms energy: -68.142043 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -10.042 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: 207 Temperature: 1.350000 Total energy: -226.756195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.756195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740862 (E_RNA) where: Base-Base interactions energy: -161.191 where: short stacking energy: -61.307 Base-Backbone interact. energy: -0.369 local terms energy: -69.180464 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -329.031220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.031220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.100413 (E_RNA) where: Base-Base interactions energy: -227.670 where: short stacking energy: -93.579 Base-Backbone interact. energy: -1.111 local terms energy: -100.318838 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -23.250 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: 208 Temperature: 0.964286 Total energy: -328.934136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.934136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.243648 (E_RNA) where: Base-Base interactions energy: -234.970 where: short stacking energy: -92.056 Base-Backbone interact. energy: 0.696 local terms energy: -94.969765 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -304.375632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.375632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.407407 (E_RNA) where: Base-Base interactions energy: -223.017 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.589 local terms energy: -80.801643 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -16.110 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: 208 Temperature: 1.092857 Total energy: -283.278718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.278718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.454171 (E_RNA) where: Base-Base interactions energy: -202.383 where: short stacking energy: -81.291 Base-Backbone interact. energy: 0.015 local terms energy: -81.086392 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -266.961668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.961668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.106091 (E_RNA) where: Base-Base interactions energy: -192.489 where: short stacking energy: -72.481 Base-Backbone interact. energy: 0.228 local terms energy: -74.845518 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -17.252 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: 6 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -271.185455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.185455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.243729 (E_RNA) where: Base-Base interactions energy: -193.022 where: short stacking energy: -72.514 Base-Backbone interact. energy: 1.176 local terms energy: -79.398091 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -12.464 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: 3 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -252.294379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.294379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.353440 (E_RNA) where: Base-Base interactions energy: -178.679 where: short stacking energy: -62.123 Base-Backbone interact. energy: 1.609 local terms energy: -75.283624 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -9.570 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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -209.060024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.060024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.931167 (E_RNA) where: Base-Base interactions energy: -138.605 where: short stacking energy: -57.522 Base-Backbone interact. energy: -0.207 local terms energy: -75.119510 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -2.675 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 4.871 (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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -325.795450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.795450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.857212 (E_RNA) where: Base-Base interactions energy: -229.927 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.826 local terms energy: -95.104047 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -330.572736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.572736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.669374 (E_RNA) where: Base-Base interactions energy: -234.407 where: short stacking energy: -98.502 Base-Backbone interact. energy: -0.443 local terms energy: -95.819772 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -22.714 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: 5 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -299.282595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.282595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.333459 (E_RNA) where: Base-Base interactions energy: -212.362 where: short stacking energy: -87.889 Base-Backbone interact. energy: -0.147 local terms energy: -86.824591 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -293.834947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.834947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.959782 (E_RNA) where: Base-Base interactions energy: -200.675 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.280 local terms energy: -93.004912 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -25.637 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: 209 Temperature: 1.157143 Total energy: -287.114174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.114174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.131172 (E_RNA) where: Base-Base interactions energy: -201.171 where: short stacking energy: -73.381 Base-Backbone interact. energy: 1.398 local terms energy: -87.357489 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -17.227 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: 209 Temperature: 1.221429 Total energy: -276.896814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.896814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.054743 (E_RNA) where: Base-Base interactions energy: -194.405 where: short stacking energy: -72.819 Base-Backbone interact. energy: -1.455 local terms energy: -81.194309 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -10.111 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: 3 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -240.733536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.733536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.733536 (E_RNA) where: Base-Base interactions energy: -168.717 where: short stacking energy: -60.073 Base-Backbone interact. energy: -0.230 local terms energy: -71.786554 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -225.958939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.958939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.757103 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -62.676 Base-Backbone interact. energy: 0.547 local terms energy: -68.948892 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -334.671260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.671260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.678084 (E_RNA) where: Base-Base interactions energy: -238.824 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.649 local terms energy: -95.205193 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -22.336 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: 1 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -320.305672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.305672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.339340 (E_RNA) where: Base-Base interactions energy: -237.285 where: short stacking energy: -90.195 Base-Backbone interact. energy: 0.396 local terms energy: -83.450405 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -294.472842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.472842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.730239 (E_RNA) where: Base-Base interactions energy: -199.697 where: short stacking energy: -80.622 Base-Backbone interact. energy: -1.289 local terms energy: -93.743570 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -286.824408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.824408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.927160 (E_RNA) where: Base-Base interactions energy: -204.879 where: short stacking energy: -77.836 Base-Backbone interact. energy: 0.951 local terms energy: -82.998928 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -15.526 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: 6 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -268.915262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.915262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.074375 (E_RNA) where: Base-Base interactions energy: -195.133 where: short stacking energy: -71.428 Base-Backbone interact. energy: 0.025 local terms energy: -73.966351 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -14.344 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: 210 Temperature: 1.221429 Total energy: -279.251503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.251503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.465978 (E_RNA) where: Base-Base interactions energy: -193.988 where: short stacking energy: -79.254 Base-Backbone interact. energy: -0.111 local terms energy: -85.366268 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -223.558947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.558947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.751495 (E_RNA) where: Base-Base interactions energy: -164.172 where: short stacking energy: -56.064 Base-Backbone interact. energy: -0.504 local terms energy: -59.075476 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -227.222349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.222349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.340719 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -58.593 Base-Backbone interact. energy: -1.402 local terms energy: -62.641341 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -10.222 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: 211 Temperature: 0.900000 Total energy: -335.435361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.435361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.641099 (E_RNA) where: Base-Base interactions energy: -243.537 where: short stacking energy: -90.838 Base-Backbone interact. energy: -1.665 local terms energy: -90.438787 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -315.879179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.879179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.975492 (E_RNA) where: Base-Base interactions energy: -235.489 where: short stacking energy: -84.769 Base-Backbone interact. energy: -0.296 local terms energy: -80.190052 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -20.096 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: 211 Temperature: 1.028571 Total energy: -291.536617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.536617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.687425 (E_RNA) where: Base-Base interactions energy: -202.131 where: short stacking energy: -81.201 Base-Backbone interact. energy: -0.680 local terms energy: -88.876792 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -22.647 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: 211 Temperature: 1.092857 Total energy: -286.099704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.099704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.192149 (E_RNA) where: Base-Base interactions energy: -204.638 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.115 local terms energy: -81.439413 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -13.126 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: 6 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -256.823165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.823165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.967565 (E_RNA) where: Base-Base interactions energy: -186.283 where: short stacking energy: -70.482 Base-Backbone interact. energy: -1.057 local terms energy: -69.628149 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -8.495 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: 211 Temperature: 1.221429 Total energy: -242.230476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.230476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.655486 (E_RNA) where: Base-Base interactions energy: -174.599 where: short stacking energy: -67.010 Base-Backbone interact. energy: -0.954 local terms energy: -67.102560 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -11.883 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: 2 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -252.911841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.911841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.205679 (E_RNA) where: Base-Base interactions energy: -180.272 where: short stacking energy: -61.673 Base-Backbone interact. energy: 0.432 local terms energy: -73.366304 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -14.683 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: 211 Temperature: 1.350000 Total energy: -225.684229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.684229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172144 (E_RNA) where: Base-Base interactions energy: -162.604 where: short stacking energy: -66.625 Base-Backbone interact. energy: -2.012 local terms energy: -61.556382 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -319.210414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.210414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.536126 (E_RNA) where: Base-Base interactions energy: -232.876 where: short stacking energy: -85.545 Base-Backbone interact. energy: -0.394 local terms energy: -86.266183 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -326.930672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.930672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.007523 (E_RNA) where: Base-Base interactions energy: -235.003 where: short stacking energy: -88.796 Base-Backbone interact. energy: -0.198 local terms energy: -91.805931 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -301.426932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.426932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.521115 (E_RNA) where: Base-Base interactions energy: -207.413 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.250 local terms energy: -93.858215 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -25.231 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: 212 Temperature: 1.092857 Total energy: -286.349887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.349887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.515692 (E_RNA) where: Base-Base interactions energy: -202.404 where: short stacking energy: -75.462 Base-Backbone interact. energy: 1.475 local terms energy: -85.586588 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -14.029 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: 212 Temperature: 1.157143 Total energy: -254.720414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.720414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.807915 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -73.206 Base-Backbone interact. energy: 0.701 local terms energy: -66.425963 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -9.015 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -245.588835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.588835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.885405 (E_RNA) where: Base-Base interactions energy: -180.341 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.640 local terms energy: -64.904173 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -12.230 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: 2 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -251.273618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.273618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.432037 (E_RNA) where: Base-Base interactions energy: -173.972 where: short stacking energy: -64.700 Base-Backbone interact. energy: 1.606 local terms energy: -79.066111 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -212.716010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.716010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.517797 (E_RNA) where: Base-Base interactions energy: -147.098 where: short stacking energy: -62.923 Base-Backbone interact. energy: 0.347 local terms energy: -69.766874 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -2.238 tors. eta vs tors. theta energy: -12.042 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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -333.467796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.467796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.882295 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -90.221 Base-Backbone interact. energy: 0.526 local terms energy: -98.331826 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -22.771 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -306.948935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.948935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.066512 (E_RNA) where: Base-Base interactions energy: -211.786 where: short stacking energy: -85.961 Base-Backbone interact. energy: -0.557 local terms energy: -94.723190 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -23.360 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: 213 Temperature: 1.028571 Total energy: -303.083001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.083001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.278641 (E_RNA) where: Base-Base interactions energy: -213.799 where: short stacking energy: -78.449 Base-Backbone interact. energy: -0.290 local terms energy: -89.189660 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -17.669 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: 4 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -291.803807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.803807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.968921 (E_RNA) where: Base-Base interactions energy: -206.209 where: short stacking energy: -78.282 Base-Backbone interact. energy: 0.505 local terms energy: -86.264985 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -18.634 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: 6 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -275.315208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.315208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.355110 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -79.046 Base-Backbone interact. energy: -0.814 local terms energy: -75.815816 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -258.802665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.802665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.868224 (E_RNA) where: Base-Base interactions energy: -180.930 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.111 local terms energy: -77.827040 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -14.460 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: 213 Temperature: 1.285714 Total energy: -247.436806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.436806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.789317 (E_RNA) where: Base-Base interactions energy: -176.368 where: short stacking energy: -65.116 Base-Backbone interact. energy: -1.411 local terms energy: -70.009865 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -223.673282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.673282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.093498 (E_RNA) where: Base-Base interactions energy: -153.697 where: short stacking energy: -63.255 Base-Backbone interact. energy: -1.202 local terms energy: -72.194075 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -326.690262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.690262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.857596 (E_RNA) where: Base-Base interactions energy: -233.012 where: short stacking energy: -89.314 Base-Backbone interact. energy: -0.510 local terms energy: -93.335565 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -23.061 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: 214 Temperature: 0.964286 Total energy: -323.507710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.507710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.799817 (E_RNA) where: Base-Base interactions energy: -221.678 where: short stacking energy: -87.538 Base-Backbone interact. energy: -0.335 local terms energy: -101.786386 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -312.431687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.431687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.540403 (E_RNA) where: Base-Base interactions energy: -223.217 where: short stacking energy: -91.346 Base-Backbone interact. energy: 0.708 local terms energy: -90.032198 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -303.230795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.230795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.321079 (E_RNA) where: Base-Base interactions energy: -225.027 where: short stacking energy: -87.381 Base-Backbone interact. energy: -1.306 local terms energy: -76.987510 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -259.130756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.130756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.427207 (E_RNA) where: Base-Base interactions energy: -184.769 where: short stacking energy: -72.574 Base-Backbone interact. energy: 0.671 local terms energy: -75.328405 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -274.831255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.831255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.835008 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -78.154 Base-Backbone interact. energy: -0.793 local terms energy: -66.198080 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -14.186 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: 7 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -239.642193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.642193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.035827 (E_RNA) where: Base-Base interactions energy: -166.447 where: short stacking energy: -65.298 Base-Backbone interact. energy: 2.645 local terms energy: -80.233276 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -234.100829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.100829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.220054 (E_RNA) where: Base-Base interactions energy: -164.356 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.967 local terms energy: -68.896901 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -325.462416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.462416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.535677 (E_RNA) where: Base-Base interactions energy: -235.302 where: short stacking energy: -86.341 Base-Backbone interact. energy: -1.034 local terms energy: -89.199309 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -19.151 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: 4 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -307.305440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.305440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.448528 (E_RNA) where: Base-Base interactions energy: -209.907 where: short stacking energy: -93.413 Base-Backbone interact. energy: 1.504 local terms energy: -99.045598 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -321.864433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.864433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.233324 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.389 local terms energy: -93.094038 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -20.563 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: 8 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -317.495354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.495354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.555568 (E_RNA) where: Base-Base interactions energy: -230.890 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.235 local terms energy: -86.429835 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -21.965 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: 2 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -272.406062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.406062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.684218 (E_RNA) where: Base-Base interactions energy: -186.683 where: short stacking energy: -73.450 Base-Backbone interact. energy: -0.083 local terms energy: -85.917384 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -236.765251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.765251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.098787 (E_RNA) where: Base-Base interactions energy: -168.141 where: short stacking energy: -62.391 Base-Backbone interact. energy: -0.529 local terms energy: -72.429083 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -262.638046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.638046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.972298 (E_RNA) where: Base-Base interactions energy: -192.707 where: short stacking energy: -74.537 Base-Backbone interact. energy: -0.943 local terms energy: -69.322117 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -218.104501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.104501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.484870 (E_RNA) where: Base-Base interactions energy: -152.883 where: short stacking energy: -56.242 Base-Backbone interact. energy: -0.657 local terms energy: -64.945279 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -7.894 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -325.579568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.579568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.019037 (E_RNA) where: Base-Base interactions energy: -227.846 where: short stacking energy: -76.545 Base-Backbone interact. energy: -0.833 local terms energy: -97.340159 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -317.722534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.722534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.084458 (E_RNA) where: Base-Base interactions energy: -214.147 where: short stacking energy: -96.427 Base-Backbone interact. energy: -0.533 local terms energy: -103.404428 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -26.993 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: 5 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -313.607590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.607590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.626926 (E_RNA) where: Base-Base interactions energy: -226.904 where: short stacking energy: -89.921 Base-Backbone interact. energy: -1.223 local terms energy: -85.499686 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -19.509 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: 8 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -321.046875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.046875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.046875 (E_RNA) where: Base-Base interactions energy: -241.325 where: short stacking energy: -97.142 Base-Backbone interact. energy: -0.421 local terms energy: -79.301039 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -272.495858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.495858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.778528 (E_RNA) where: Base-Base interactions energy: -200.500 where: short stacking energy: -74.305 Base-Backbone interact. energy: 2.949 local terms energy: -75.227557 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -16.607 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: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -244.905255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.905255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.059903 (E_RNA) where: Base-Base interactions energy: -169.583 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.392 local terms energy: -81.085088 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -217.951021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.951021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.769155 (E_RNA) where: Base-Base interactions energy: -161.206 where: short stacking energy: -65.602 Base-Backbone interact. energy: -1.249 local terms energy: -60.314395 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 4.818 (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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -236.190659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.190659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.416889 (E_RNA) where: Base-Base interactions energy: -179.398 where: short stacking energy: -58.158 Base-Backbone interact. energy: -0.227 local terms energy: -56.791551 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -8.219 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -321.171035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.171035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.231645 (E_RNA) where: Base-Base interactions energy: -233.227 where: short stacking energy: -78.272 Base-Backbone interact. energy: -0.881 local terms energy: -87.123783 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -323.156206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.156206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.180488 (E_RNA) where: Base-Base interactions energy: -234.274 where: short stacking energy: -88.447 Base-Backbone interact. energy: -1.186 local terms energy: -87.720598 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -21.679 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: 217 Temperature: 1.028571 Total energy: -310.209031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.209031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.493169 (E_RNA) where: Base-Base interactions energy: -211.248 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.051 local terms energy: -99.193968 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -324.225188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.225188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.285318 (E_RNA) where: Base-Base interactions energy: -239.429 where: short stacking energy: -90.823 Base-Backbone interact. energy: -0.004 local terms energy: -84.852487 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -22.976 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: 2 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -273.022015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.022015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.184841 (E_RNA) where: Base-Base interactions energy: -190.387 where: short stacking energy: -72.623 Base-Backbone interact. energy: 0.064 local terms energy: -82.862203 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -234.752094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.752094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.219338 (E_RNA) where: Base-Base interactions energy: -162.380 where: short stacking energy: -63.322 Base-Backbone interact. energy: 5.036 local terms energy: -77.875167 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -238.812412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.812412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.895506 (E_RNA) where: Base-Base interactions energy: -169.774 where: short stacking energy: -67.909 Base-Backbone interact. energy: -2.118 local terms energy: -69.002981 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 2.083 (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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -193.885260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.885260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.523270 (E_RNA) where: Base-Base interactions energy: -135.046 where: short stacking energy: -54.158 Base-Backbone interact. energy: -0.112 local terms energy: -60.364795 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -318.057366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.057366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.204941 (E_RNA) where: Base-Base interactions energy: -230.834 where: short stacking energy: -78.673 Base-Backbone interact. energy: -0.110 local terms energy: -87.261027 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -326.135972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.207317 (E_RNA) where: Base-Base interactions energy: -234.424 where: short stacking energy: -90.984 Base-Backbone interact. energy: -0.421 local terms energy: -91.362778 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -338.927266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.927266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.057015 (E_RNA) where: Base-Base interactions energy: -242.489 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.460 local terms energy: -96.107377 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -311.322704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.322704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.322704 (E_RNA) where: Base-Base interactions energy: -220.900 where: short stacking energy: -87.934 Base-Backbone interact. energy: 0.510 local terms energy: -90.932529 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -275.180286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.180286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.208356 (E_RNA) where: Base-Base interactions energy: -194.606 where: short stacking energy: -71.810 Base-Backbone interact. energy: -0.204 local terms energy: -80.398661 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -16.774 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: 3 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -245.447491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.447491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.656924 (E_RNA) where: Base-Base interactions energy: -177.897 where: short stacking energy: -60.041 Base-Backbone interact. energy: 5.835 local terms energy: -73.595735 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -218.422644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.422644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.864772 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -65.438 Base-Backbone interact. energy: -1.293 local terms energy: -68.701517 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -200.684472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.684472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.499869 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -54.416 Base-Backbone interact. energy: -1.125 local terms energy: -51.934647 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -0.570 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -322.797382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.797382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.026608 (E_RNA) where: Base-Base interactions energy: -238.627 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.971 local terms energy: -83.428442 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -336.334787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.364390 (E_RNA) where: Base-Base interactions energy: -238.412 where: short stacking energy: -91.503 Base-Backbone interact. energy: 0.314 local terms energy: -98.266917 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -325.452801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.452801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.543059 (E_RNA) where: Base-Base interactions energy: -233.193 where: short stacking energy: -95.727 Base-Backbone interact. energy: -0.547 local terms energy: -91.803200 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -24.080 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: 2 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -286.504457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.504457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.642173 (E_RNA) where: Base-Base interactions energy: -200.551 where: short stacking energy: -76.726 Base-Backbone interact. energy: 0.375 local terms energy: -86.465782 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -16.077 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: 4 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -279.099126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.099126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.179069 (E_RNA) where: Base-Base interactions energy: -203.746 where: short stacking energy: -84.773 Base-Backbone interact. energy: 0.093 local terms energy: -75.526139 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -17.431 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: 219 Temperature: 1.221429 Total energy: -261.569859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.569859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.613876 (E_RNA) where: Base-Base interactions energy: -183.957 where: short stacking energy: -60.973 Base-Backbone interact. energy: 0.512 local terms energy: -78.168407 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -230.365162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.365162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.625420 (E_RNA) where: Base-Base interactions energy: -180.325 where: short stacking energy: -66.508 Base-Backbone interact. energy: 5.011 local terms energy: -55.311514 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -214.135315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.135315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466549 (E_RNA) where: Base-Base interactions energy: -151.890 where: short stacking energy: -48.971 Base-Backbone interact. energy: 0.775 local terms energy: -63.352256 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -6.936 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: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -342.255655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.255655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.257835 (E_RNA) where: Base-Base interactions energy: -237.913 where: short stacking energy: -93.324 Base-Backbone interact. energy: -0.550 local terms energy: -103.794813 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -24.713 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: 1 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -320.625552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.625552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.763053 (E_RNA) where: Base-Base interactions energy: -229.598 where: short stacking energy: -85.523 Base-Backbone interact. energy: -0.409 local terms energy: -90.756043 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -328.032396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.032396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.086194 (E_RNA) where: Base-Base interactions energy: -228.280 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.975 local terms energy: -98.831341 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -276.596531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.596531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.627839 (E_RNA) where: Base-Base interactions energy: -190.950 where: short stacking energy: -71.551 Base-Backbone interact. energy: 0.334 local terms energy: -86.011682 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -14.062 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: 220 Temperature: 1.157143 Total energy: -285.634221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.634221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.810214 (E_RNA) where: Base-Base interactions energy: -201.017 where: short stacking energy: -83.352 Base-Backbone interact. energy: 3.118 local terms energy: -87.911905 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -22.396 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: 7 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -253.143459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.143459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.371428 (E_RNA) where: Base-Base interactions energy: -191.686 where: short stacking energy: -71.090 Base-Backbone interact. energy: 0.106 local terms energy: -61.791485 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -226.191812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.191812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.203935 (E_RNA) where: Base-Base interactions energy: -166.073 where: short stacking energy: -63.553 Base-Backbone interact. energy: 2.665 local terms energy: -62.796277 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -222.085746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.085746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.175182 (E_RNA) where: Base-Base interactions energy: -173.681 where: short stacking energy: -56.536 Base-Backbone interact. energy: 8.399 local terms energy: -56.892866 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -335.003103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.003103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.107396 (E_RNA) where: Base-Base interactions energy: -238.275 where: short stacking energy: -95.935 Base-Backbone interact. energy: -0.690 local terms energy: -96.141448 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -330.496007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.496007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.697327 (E_RNA) where: Base-Base interactions energy: -230.707 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.792 local terms energy: -99.198964 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -21.777 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: 1 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -301.852180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.852180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.912359 (E_RNA) where: Base-Base interactions energy: -222.822 where: short stacking energy: -86.857 Base-Backbone interact. energy: 1.040 local terms energy: -80.130426 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -18.619 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: 221 Temperature: 1.092857 Total energy: -305.767430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.767430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.099681 (E_RNA) where: Base-Base interactions energy: -212.215 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.442 local terms energy: -93.443524 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -22.955 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: 2 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -281.636692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.636692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.806816 (E_RNA) where: Base-Base interactions energy: -208.260 where: short stacking energy: -81.292 Base-Backbone interact. energy: 0.638 local terms energy: -74.184582 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -270.402420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.402420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479031 (E_RNA) where: Base-Base interactions energy: -202.085 where: short stacking energy: -76.780 Base-Backbone interact. energy: 5.027 local terms energy: -73.420875 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -14.671 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: 6 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -221.797534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.797534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.030506 (E_RNA) where: Base-Base interactions energy: -155.040 where: short stacking energy: -52.840 Base-Backbone interact. energy: -0.310 local terms energy: -66.680175 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -215.883603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.883603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.562873 (E_RNA) where: Base-Base interactions energy: -157.161 where: short stacking energy: -66.470 Base-Backbone interact. energy: 0.775 local terms energy: -66.176688 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -14.087 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -347.841696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.841696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.046824 (E_RNA) where: Base-Base interactions energy: -249.519 where: short stacking energy: -99.624 Base-Backbone interact. energy: -0.319 local terms energy: -98.208610 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -24.042 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: 222 Temperature: 0.964286 Total energy: -321.781359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.781359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.121473 (E_RNA) where: Base-Base interactions energy: -228.551 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.507 local terms energy: -93.063925 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -23.959 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -312.367977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.367977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.577792 (E_RNA) where: Base-Base interactions energy: -226.071 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.328 local terms energy: -86.179236 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -300.869362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.869362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.903888 (E_RNA) where: Base-Base interactions energy: -219.036 where: short stacking energy: -87.209 Base-Backbone interact. energy: -0.498 local terms energy: -81.370379 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -271.981033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.981033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.183215 (E_RNA) where: Base-Base interactions energy: -202.220 where: short stacking energy: -76.539 Base-Backbone interact. energy: 1.484 local terms energy: -71.447634 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -270.665411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.665411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.711093 (E_RNA) where: Base-Base interactions energy: -190.164 where: short stacking energy: -71.473 Base-Backbone interact. energy: -0.030 local terms energy: -80.516566 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -236.723660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.723660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.814428 (E_RNA) where: Base-Base interactions energy: -170.298 where: short stacking energy: -59.822 Base-Backbone interact. energy: 1.015 local terms energy: -67.531064 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -11.502 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -189.968385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.968385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.356118 (E_RNA) where: Base-Base interactions energy: -123.875 where: short stacking energy: -49.299 Base-Backbone interact. energy: -0.970 local terms energy: -69.510868 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 4.388 (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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -345.336568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.336568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.602103 (E_RNA) where: Base-Base interactions energy: -245.724 where: short stacking energy: -98.384 Base-Backbone interact. energy: 1.794 local terms energy: -101.671551 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -312.414178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.414178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.570456 (E_RNA) where: Base-Base interactions energy: -227.210 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.341 local terms energy: -85.019790 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -311.368703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.368703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.450183 (E_RNA) where: Base-Base interactions energy: -226.136 where: short stacking energy: -92.501 Base-Backbone interact. energy: -0.297 local terms energy: -85.016983 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -276.454071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.454071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.692033 (E_RNA) where: Base-Base interactions energy: -196.450 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.404 local terms energy: -79.838385 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -18.443 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: 7 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -265.562705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.562705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.633765 (E_RNA) where: Base-Base interactions energy: -185.671 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.179 local terms energy: -79.784319 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -236.373415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.373415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.824274 (E_RNA) where: Base-Base interactions energy: -164.839 where: short stacking energy: -58.407 Base-Backbone interact. energy: -0.644 local terms energy: -71.342022 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -8.737 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: 2 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -254.407148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.407148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.458014 (E_RNA) where: Base-Base interactions energy: -181.725 where: short stacking energy: -68.528 Base-Backbone interact. energy: 3.629 local terms energy: -76.362534 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -171.938248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.938248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.463131 (E_RNA) where: Base-Base interactions energy: -125.276 where: short stacking energy: -49.130 Base-Backbone interact. energy: -0.080 local terms energy: -52.107070 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 5.525 (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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -344.709169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.709169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.907657 (E_RNA) where: Base-Base interactions energy: -246.437 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.343 local terms energy: -98.127076 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -23.550 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: 1 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -303.220040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.220040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.294999 (E_RNA) where: Base-Base interactions energy: -218.653 where: short stacking energy: -76.174 Base-Backbone interact. energy: -0.624 local terms energy: -84.018566 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -18.097 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: 4 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -307.882382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.882382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.911991 (E_RNA) where: Base-Base interactions energy: -222.349 where: short stacking energy: -83.329 Base-Backbone interact. energy: -0.301 local terms energy: -85.261876 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -316.340594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.340594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.524856 (E_RNA) where: Base-Base interactions energy: -223.603 where: short stacking energy: -93.850 Base-Backbone interact. energy: -1.521 local terms energy: -91.400370 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -268.709717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.709717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.779478 (E_RNA) where: Base-Base interactions energy: -196.872 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.691 local terms energy: -71.217139 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -221.770465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.770465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.135070 (E_RNA) where: Base-Base interactions energy: -149.199 where: short stacking energy: -52.710 Base-Backbone interact. energy: 1.508 local terms energy: -75.443949 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 1.365 (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: 3 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -199.412849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.412849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.827712 (E_RNA) where: Base-Base interactions energy: -136.591 where: short stacking energy: -42.044 Base-Backbone interact. energy: -0.882 local terms energy: -69.355311 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -258.018826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.018826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.202846 (E_RNA) where: Base-Base interactions energy: -180.399 where: short stacking energy: -68.200 Base-Backbone interact. energy: 0.786 local terms energy: -78.589712 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -335.905404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.905404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.002443 (E_RNA) where: Base-Base interactions energy: -241.518 where: short stacking energy: -88.984 Base-Backbone interact. energy: -0.604 local terms energy: -93.880069 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -310.112717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.112717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.348264 (E_RNA) where: Base-Base interactions energy: -219.398 where: short stacking energy: -95.621 Base-Backbone interact. energy: -1.876 local terms energy: -89.074169 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -302.928800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.928800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.031155 (E_RNA) where: Base-Base interactions energy: -218.317 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.353 local terms energy: -84.360971 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -21.657 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: 8 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -305.623169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.623169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.758492 (E_RNA) where: Base-Base interactions energy: -215.785 where: short stacking energy: -85.948 Base-Backbone interact. energy: -1.409 local terms energy: -88.565062 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -21.373 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: 7 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -289.780354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.780354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.090053 (E_RNA) where: Base-Base interactions energy: -211.823 where: short stacking energy: -79.148 Base-Backbone interact. energy: -0.452 local terms energy: -77.814182 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -15.619 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: 225 Temperature: 1.221429 Total energy: -232.753439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.753439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.789073 (E_RNA) where: Base-Base interactions energy: -166.299 where: short stacking energy: -69.752 Base-Backbone interact. energy: -0.239 local terms energy: -67.250898 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -208.154757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.154757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.095697 (E_RNA) where: Base-Base interactions energy: -146.951 where: short stacking energy: -59.995 Base-Backbone interact. energy: -0.220 local terms energy: -62.924945 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 1.941 (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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -253.793660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.793660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.946463 (E_RNA) where: Base-Base interactions energy: -180.137 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.310 local terms energy: -73.499553 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -336.847600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.847600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.931139 (E_RNA) where: Base-Base interactions energy: -255.424 where: short stacking energy: -95.427 Base-Backbone interact. energy: -0.329 local terms energy: -81.177588 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -19.551 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: 4 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -305.462022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.462022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.527780 (E_RNA) where: Base-Base interactions energy: -211.621 where: short stacking energy: -84.862 Base-Backbone interact. energy: -0.093 local terms energy: -93.813061 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -21.225 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: 226 Temperature: 1.028571 Total energy: -308.099782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.099782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.173552 (E_RNA) where: Base-Base interactions energy: -221.510 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.358 local terms energy: -86.306353 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -298.793851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.793851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.834780 (E_RNA) where: Base-Base interactions energy: -215.882 where: short stacking energy: -83.234 Base-Backbone interact. energy: 0.410 local terms energy: -83.363239 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -20.886 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: 7 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -281.731963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.731963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.815945 (E_RNA) where: Base-Base interactions energy: -196.310 where: short stacking energy: -68.246 Base-Backbone interact. energy: -0.456 local terms energy: -85.049487 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -13.420 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: 6 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -205.362176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.362176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.056704 (E_RNA) where: Base-Base interactions energy: -154.767 where: short stacking energy: -64.326 Base-Backbone interact. energy: -1.344 local terms energy: -57.945609 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: 0.074 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -255.874836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.874836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.363949 (E_RNA) where: Base-Base interactions energy: -190.132 where: short stacking energy: -71.479 Base-Backbone interact. energy: 2.903 local terms energy: -69.134329 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -9.726 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: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -191.256053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.256053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.547556 (E_RNA) where: Base-Base interactions energy: -129.648 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.643 local terms energy: -64.256737 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -2.692 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 3.292 (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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -338.228752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.298520 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -90.988 Base-Backbone interact. energy: -0.329 local terms energy: -94.561423 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -321.199249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.199249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.400278 (E_RNA) where: Base-Base interactions energy: -232.439 where: short stacking energy: -89.927 Base-Backbone interact. energy: -1.276 local terms energy: -87.684737 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -301.796509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.796509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.816609 (E_RNA) where: Base-Base interactions energy: -211.096 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.249 local terms energy: -90.471625 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -299.003819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.003819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.159308 (E_RNA) where: Base-Base interactions energy: -225.129 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.387 local terms energy: -73.643626 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -0.650 tors. eta vs tors. theta energy: -20.128 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: 7 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -260.920405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.920405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.004063 (E_RNA) where: Base-Base interactions energy: -193.751 where: short stacking energy: -64.343 Base-Backbone interact. energy: -1.232 local terms energy: -66.021074 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -9.938 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: 2 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -279.026827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.026827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.221980 (E_RNA) where: Base-Base interactions energy: -205.853 where: short stacking energy: -78.203 Base-Backbone interact. energy: 2.876 local terms energy: -76.245121 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -207.087166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.087166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.199299 (E_RNA) where: Base-Base interactions energy: -139.695 where: short stacking energy: -50.637 Base-Backbone interact. energy: -0.243 local terms energy: -70.262076 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -192.630621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.630621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.567022 (E_RNA) where: Base-Base interactions energy: -141.348 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.603 local terms energy: -58.615657 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -327.636553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.636553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.741772 (E_RNA) where: Base-Base interactions energy: -240.872 where: short stacking energy: -91.132 Base-Backbone interact. energy: -0.439 local terms energy: -86.431008 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -22.151 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: 228 Temperature: 0.964286 Total energy: -323.681769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.681769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.945351 (E_RNA) where: Base-Base interactions energy: -225.818 where: short stacking energy: -87.806 Base-Backbone interact. energy: -1.120 local terms energy: -97.007512 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -20.908 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -307.865340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.121129 (E_RNA) where: Base-Base interactions energy: -209.343 where: short stacking energy: -87.127 Base-Backbone interact. energy: 0.239 local terms energy: -99.017096 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -303.412253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.412253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.648636 (E_RNA) where: Base-Base interactions energy: -209.952 where: short stacking energy: -83.070 Base-Backbone interact. energy: 1.005 local terms energy: -94.701590 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -18.756 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: 228 Temperature: 1.157143 Total energy: -276.285356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.285356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.485144 (E_RNA) where: Base-Base interactions energy: -198.995 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.118 local terms energy: -77.372147 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -247.542960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.542960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.299713 (E_RNA) where: Base-Base interactions energy: -171.871 where: short stacking energy: -65.295 Base-Backbone interact. energy: -0.568 local terms energy: -75.860685 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -9.828 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -208.705580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.705580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.056818 (E_RNA) where: Base-Base interactions energy: -150.491 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.055 local terms energy: -58.510877 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -201.644094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.644094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.820926 (E_RNA) where: Base-Base interactions energy: -139.516 where: short stacking energy: -61.526 Base-Backbone interact. energy: -0.144 local terms energy: -68.160076 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -323.566109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.566109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.694620 (E_RNA) where: Base-Base interactions energy: -233.607 where: short stacking energy: -91.271 Base-Backbone interact. energy: -0.269 local terms energy: -89.818342 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -324.073926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.073926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.341556 (E_RNA) where: Base-Base interactions energy: -231.519 where: short stacking energy: -88.931 Base-Backbone interact. energy: 0.490 local terms energy: -93.312638 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -297.555895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.555895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.589502 (E_RNA) where: Base-Base interactions energy: -207.223 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.291 local terms energy: -90.075177 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -23.087 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: 2 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -281.368660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.368660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.480074 (E_RNA) where: Base-Base interactions energy: -195.610 where: short stacking energy: -74.714 Base-Backbone interact. energy: 0.855 local terms energy: -86.724891 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -293.852415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.852415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.026222 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -89.020 Base-Backbone interact. energy: 0.496 local terms energy: -84.262314 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -19.811 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: 7 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -258.827830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.827830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.773583 (E_RNA) where: Base-Base interactions energy: -182.860 where: short stacking energy: -70.757 Base-Backbone interact. energy: -0.659 local terms energy: -76.253903 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -215.038704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.038704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.148928 (E_RNA) where: Base-Base interactions energy: -149.694 where: short stacking energy: -48.023 Base-Backbone interact. energy: -0.068 local terms energy: -65.386661 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -10.140 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: 229 Temperature: 1.350000 Total energy: -207.275817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.275817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.339216 (E_RNA) where: Base-Base interactions energy: -142.510 where: short stacking energy: -57.220 Base-Backbone interact. energy: -0.521 local terms energy: -67.307944 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -348.062871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.092031 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -101.845 Base-Backbone interact. energy: -0.481 local terms energy: -94.744098 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -24.370 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: 230 Temperature: 0.964286 Total energy: -327.901292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.901292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.991125 (E_RNA) where: Base-Base interactions energy: -232.635 where: short stacking energy: -87.165 Base-Backbone interact. energy: -0.488 local terms energy: -94.868363 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -22.421 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: 230 Temperature: 1.028571 Total energy: -285.260739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.260739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.567927 (E_RNA) where: Base-Base interactions energy: -203.202 where: short stacking energy: -77.315 Base-Backbone interact. energy: -0.065 local terms energy: -82.301677 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -17.037 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: 4 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -303.725687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.725687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.899624 (E_RNA) where: Base-Base interactions energy: -213.527 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.166 local terms energy: -90.206621 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -23.609 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: 7 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -261.345368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.345368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.465223 (E_RNA) where: Base-Base interactions energy: -196.832 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.553 local terms energy: -67.080263 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -14.738 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -280.113797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.113797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.361184 (E_RNA) where: Base-Base interactions energy: -200.365 where: short stacking energy: -70.774 Base-Backbone interact. energy: -0.381 local terms energy: -79.615201 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -204.940865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.940865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.923251 (E_RNA) where: Base-Base interactions energy: -140.060 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.132 local terms energy: -66.730966 where: bonds (distance) C4'-P energy: -6.723 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -217.151580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.151580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.929307 (E_RNA) where: Base-Base interactions energy: -143.921 where: short stacking energy: -55.607 Base-Backbone interact. energy: 1.526 local terms energy: -75.534634 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -9.326 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -350.634782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.634782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.744488 (E_RNA) where: Base-Base interactions energy: -246.147 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.632 local terms energy: -103.965372 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -25.393 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: 231 Temperature: 0.964286 Total energy: -327.946766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.946766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.946766 (E_RNA) where: Base-Base interactions energy: -236.706 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.531 local terms energy: -90.709163 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -280.741701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.741701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.811561 (E_RNA) where: Base-Base interactions energy: -184.572 where: short stacking energy: -73.237 Base-Backbone interact. energy: -0.011 local terms energy: -96.228226 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -15.936 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: 231 Temperature: 1.092857 Total energy: -294.051943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.051943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.211054 (E_RNA) where: Base-Base interactions energy: -213.584 where: short stacking energy: -83.700 Base-Backbone interact. energy: -0.173 local terms energy: -80.453923 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -265.501761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.501761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.513452 (E_RNA) where: Base-Base interactions energy: -197.757 where: short stacking energy: -74.663 Base-Backbone interact. energy: -0.445 local terms energy: -71.312270 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 4.012 (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: 1 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -285.199112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.199112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.375259 (E_RNA) where: Base-Base interactions energy: -203.538 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.510 local terms energy: -81.327456 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -216.534869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.534869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.289091 (E_RNA) where: Base-Base interactions energy: -156.883 where: short stacking energy: -55.858 Base-Backbone interact. energy: -0.610 local terms energy: -62.796166 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 3.754 (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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -202.746115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.746115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.092656 (E_RNA) where: Base-Base interactions energy: -141.602 where: short stacking energy: -55.741 Base-Backbone interact. energy: -0.659 local terms energy: -67.830774 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 7.347 (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: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -321.043756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.043756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.114931 (E_RNA) where: Base-Base interactions energy: -231.648 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.550 local terms energy: -88.916119 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -329.255313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.255313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.403713 (E_RNA) where: Base-Base interactions energy: -237.610 where: short stacking energy: -95.261 Base-Backbone interact. energy: -0.336 local terms energy: -91.457614 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -22.759 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: 4 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -301.885723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.885723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.237465 (E_RNA) where: Base-Base interactions energy: -216.071 where: short stacking energy: -91.791 Base-Backbone interact. energy: 0.875 local terms energy: -87.042154 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -18.745 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -284.578543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.578543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.131280 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -77.781 Base-Backbone interact. energy: 0.622 local terms energy: -84.618524 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -16.704 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: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -292.089059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.089059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.369708 (E_RNA) where: Base-Base interactions energy: -215.278 where: short stacking energy: -79.208 Base-Backbone interact. energy: -0.319 local terms energy: -76.772649 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -247.886454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.886454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.955268 (E_RNA) where: Base-Base interactions energy: -173.922 where: short stacking energy: -69.843 Base-Backbone interact. energy: -1.549 local terms energy: -77.484553 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 5.069 (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: 6 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -227.626668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.626668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.261052 (E_RNA) where: Base-Base interactions energy: -160.758 where: short stacking energy: -55.094 Base-Backbone interact. energy: -0.139 local terms energy: -67.363773 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -191.261899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.261899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.511947 (E_RNA) where: Base-Base interactions energy: -142.793 where: short stacking energy: -51.268 Base-Backbone interact. energy: 0.291 local terms energy: -54.009633 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -334.249537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.249537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.319292 (E_RNA) where: Base-Base interactions energy: -237.167 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.722 local terms energy: -96.429851 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -24.937 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: 233 Temperature: 0.964286 Total energy: -319.672890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.672890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.740690 (E_RNA) where: Base-Base interactions energy: -226.534 where: short stacking energy: -81.671 Base-Backbone interact. energy: -0.469 local terms energy: -92.738112 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.785 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: 4 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -309.167634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.167634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.184551 (E_RNA) where: Base-Base interactions energy: -222.870 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.674 local terms energy: -85.640355 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -284.456235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.456235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.656992 (E_RNA) where: Base-Base interactions energy: -202.169 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.265 local terms energy: -82.223227 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -295.433716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.433716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.603934 (E_RNA) where: Base-Base interactions energy: -215.146 where: short stacking energy: -83.933 Base-Backbone interact. energy: -0.662 local terms energy: -79.795943 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -248.731018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.731018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.160715 (E_RNA) where: Base-Base interactions energy: -186.370 where: short stacking energy: -62.545 Base-Backbone interact. energy: -0.007 local terms energy: -62.783174 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -256.924897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.924897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.027023 (E_RNA) where: Base-Base interactions energy: -187.220 where: short stacking energy: -79.455 Base-Backbone interact. energy: 1.805 local terms energy: -73.612239 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 2.102 (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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -200.060284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.060284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.216839 (E_RNA) where: Base-Base interactions energy: -139.435 where: short stacking energy: -54.536 Base-Backbone interact. energy: -0.127 local terms energy: -66.654247 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 6.157 (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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -341.597237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.597237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.740166 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -95.579 Base-Backbone interact. energy: -1.022 local terms energy: -103.650208 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -328.314346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.314346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.392656 (E_RNA) where: Base-Base interactions energy: -246.390 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.691 local terms energy: -81.311750 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -11.089 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: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -286.261345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.261345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.429941 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.455 local terms energy: -89.255270 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -288.280599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.280599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.475496 (E_RNA) where: Base-Base interactions energy: -211.605 where: short stacking energy: -86.383 Base-Backbone interact. energy: 4.928 local terms energy: -81.797928 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -18.405 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: 1 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -307.947483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.947483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.061439 (E_RNA) where: Base-Base interactions energy: -227.125 where: short stacking energy: -84.419 Base-Backbone interact. energy: -0.288 local terms energy: -80.649340 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -249.236232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.236232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.824739 (E_RNA) where: Base-Base interactions energy: -166.303 where: short stacking energy: -55.010 Base-Backbone interact. energy: -0.202 local terms energy: -83.319806 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -262.840660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.840660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.984336 (E_RNA) where: Base-Base interactions energy: -192.235 where: short stacking energy: -76.376 Base-Backbone interact. energy: 0.397 local terms energy: -71.146913 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -203.577783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.577783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.596932 (E_RNA) where: Base-Base interactions energy: -142.609 where: short stacking energy: -57.928 Base-Backbone interact. energy: -0.663 local terms energy: -66.325012 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 6.019 (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: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -345.573997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.573997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.652360 (E_RNA) where: Base-Base interactions energy: -245.522 where: short stacking energy: -105.330 Base-Backbone interact. energy: -0.371 local terms energy: -99.759592 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -24.211 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: 235 Temperature: 0.964286 Total energy: -321.845790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.872963 (E_RNA) where: Base-Base interactions energy: -232.669 where: short stacking energy: -94.141 Base-Backbone interact. energy: -0.234 local terms energy: -88.970626 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -278.008687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.008687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.041183 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -76.201 Base-Backbone interact. energy: 0.105 local terms energy: -79.516718 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -308.409252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.409252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.459533 (E_RNA) where: Base-Base interactions energy: -235.315 where: short stacking energy: -86.092 Base-Backbone interact. energy: -0.027 local terms energy: -73.117243 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -277.419112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.419112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.659763 (E_RNA) where: Base-Base interactions energy: -189.172 where: short stacking energy: -76.671 Base-Backbone interact. energy: -0.150 local terms energy: -88.337970 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -277.594720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.594720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.978642 (E_RNA) where: Base-Base interactions energy: -194.851 where: short stacking energy: -76.525 Base-Backbone interact. energy: 0.081 local terms energy: -83.207942 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -251.276641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.276641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.436388 (E_RNA) where: Base-Base interactions energy: -187.818 where: short stacking energy: -69.885 Base-Backbone interact. energy: 2.188 local terms energy: -65.806403 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -189.303160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.303160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.370629 (E_RNA) where: Base-Base interactions energy: -141.355 where: short stacking energy: -56.387 Base-Backbone interact. energy: 0.094 local terms energy: -58.110255 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -9.621 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -326.033236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.033236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.309811 (E_RNA) where: Base-Base interactions energy: -234.981 where: short stacking energy: -96.693 Base-Backbone interact. energy: -1.004 local terms energy: -90.324499 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -27.014 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -335.056520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.056520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.356931 (E_RNA) where: Base-Base interactions energy: -241.705 where: short stacking energy: -93.911 Base-Backbone interact. energy: -0.290 local terms energy: -93.362216 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -306.448611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.448611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.621719 (E_RNA) where: Base-Base interactions energy: -224.997 where: short stacking energy: -83.062 Base-Backbone interact. energy: -0.501 local terms energy: -81.124220 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -272.840439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.840439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.850933 (E_RNA) where: Base-Base interactions energy: -192.766 where: short stacking energy: -75.050 Base-Backbone interact. energy: 0.566 local terms energy: -80.650629 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -14.239 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: 7 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -281.007789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.007789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.118548 (E_RNA) where: Base-Base interactions energy: -199.145 where: short stacking energy: -73.138 Base-Backbone interact. energy: 0.207 local terms energy: -82.180946 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -17.121 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: 236 Temperature: 1.221429 Total energy: -273.315810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.315810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.550422 (E_RNA) where: Base-Base interactions energy: -193.257 where: short stacking energy: -80.446 Base-Backbone interact. energy: 0.141 local terms energy: -80.434532 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -18.884 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: 6 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -221.826715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.826715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.057005 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -58.081 Base-Backbone interact. energy: 5.940 local terms energy: -70.209420 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -10.293 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -198.780999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.780999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.086286 (E_RNA) where: Base-Base interactions energy: -129.714 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.353 local terms energy: -76.019898 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 7.305 (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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -331.825704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.825704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.909651 (E_RNA) where: Base-Base interactions energy: -234.086 where: short stacking energy: -92.986 Base-Backbone interact. energy: -0.686 local terms energy: -97.138304 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -322.105120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.105120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.199810 (E_RNA) where: Base-Base interactions energy: -234.242 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.992 local terms energy: -86.965898 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -317.641335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.641335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.027521 (E_RNA) where: Base-Base interactions energy: -230.256 where: short stacking energy: -92.235 Base-Backbone interact. energy: 1.104 local terms energy: -88.875899 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -21.426 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: 7 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -282.240208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.240208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.513950 (E_RNA) where: Base-Base interactions energy: -203.903 where: short stacking energy: -78.078 Base-Backbone interact. energy: 2.746 local terms energy: -81.357034 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -276.279147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.279147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.345828 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.478 local terms energy: -79.352327 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -234.413633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.413633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.481692 (E_RNA) where: Base-Base interactions energy: -167.540 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.004 local terms energy: -66.937818 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -277.924335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.924335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.199589 (E_RNA) where: Base-Base interactions energy: -201.049 where: short stacking energy: -84.971 Base-Backbone interact. energy: -0.333 local terms energy: -76.817514 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -206.511601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.511601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.102238 (E_RNA) where: Base-Base interactions energy: -152.998 where: short stacking energy: -71.123 Base-Backbone interact. energy: -0.236 local terms energy: -66.868163 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 13.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -349.561754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.561754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.587121 (E_RNA) where: Base-Base interactions energy: -247.095 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.485 local terms energy: -102.007476 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -321.291539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.291539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.709104 (E_RNA) where: Base-Base interactions energy: -236.402 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.512 local terms energy: -84.794289 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -23.830 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -327.752881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.752881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.988116 (E_RNA) where: Base-Base interactions energy: -238.914 where: short stacking energy: -81.654 Base-Backbone interact. energy: -1.057 local terms energy: -88.017325 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -20.694 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: 7 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -299.063093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.063093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.184959 (E_RNA) where: Base-Base interactions energy: -215.197 where: short stacking energy: -85.643 Base-Backbone interact. energy: 2.245 local terms energy: -86.232757 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -14.331 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: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -268.627144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.627144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.982068 (E_RNA) where: Base-Base interactions energy: -191.656 where: short stacking energy: -76.426 Base-Backbone interact. energy: 2.492 local terms energy: -79.817722 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -240.270268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.270268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.574186 (E_RNA) where: Base-Base interactions energy: -167.626 where: short stacking energy: -62.444 Base-Backbone interact. energy: 0.127 local terms energy: -73.075112 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -6.968 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: 4 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -269.005273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.005273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.184678 (E_RNA) where: Base-Base interactions energy: -193.002 where: short stacking energy: -71.350 Base-Backbone interact. energy: -0.380 local terms energy: -75.802588 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -203.339915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.339915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.310177 (E_RNA) where: Base-Base interactions energy: -140.980 where: short stacking energy: -59.892 Base-Backbone interact. energy: 0.886 local terms energy: -70.216116 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -337.143088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.143088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.451938 (E_RNA) where: Base-Base interactions energy: -239.102 where: short stacking energy: -98.556 Base-Backbone interact. energy: 1.764 local terms energy: -100.113157 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -331.748728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.748728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.821989 (E_RNA) where: Base-Base interactions energy: -251.521 where: short stacking energy: -94.181 Base-Backbone interact. energy: -0.950 local terms energy: -79.351085 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -20.065 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: 1 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -313.935564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.935564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.068890 (E_RNA) where: Base-Base interactions energy: -241.835 where: short stacking energy: -95.731 Base-Backbone interact. energy: 1.235 local terms energy: -73.468931 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -21.443 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: 239 Temperature: 1.092857 Total energy: -290.088277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.088277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.148899 (E_RNA) where: Base-Base interactions energy: -205.305 where: short stacking energy: -80.662 Base-Backbone interact. energy: 0.077 local terms energy: -84.921222 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -268.729698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.729698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.867362 (E_RNA) where: Base-Base interactions energy: -190.184 where: short stacking energy: -67.360 Base-Backbone interact. energy: 0.007 local terms energy: -78.691040 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -12.668 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: 239 Temperature: 1.221429 Total energy: -291.997381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.206981 (E_RNA) where: Base-Base interactions energy: -211.000 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.452 local terms energy: -80.754837 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -239.730782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.730782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.957037 (E_RNA) where: Base-Base interactions energy: -174.465 where: short stacking energy: -62.702 Base-Backbone interact. energy: 0.560 local terms energy: -66.051124 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -198.906079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.906079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.163520 (E_RNA) where: Base-Base interactions energy: -132.517 where: short stacking energy: -50.910 Base-Backbone interact. energy: 0.193 local terms energy: -73.839306 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -346.483724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.483724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.610093 (E_RNA) where: Base-Base interactions energy: -241.058 where: short stacking energy: -98.939 Base-Backbone interact. energy: 0.097 local terms energy: -105.648782 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -25.434 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: 5 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -325.678976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.678976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.075558 (E_RNA) where: Base-Base interactions energy: -234.844 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.040 local terms energy: -91.192228 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -22.753 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: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -323.544435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.544435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.613631 (E_RNA) where: Base-Base interactions energy: -233.996 where: short stacking energy: -92.580 Base-Backbone interact. energy: 1.534 local terms energy: -91.152200 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -288.603194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.603194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.789999 (E_RNA) where: Base-Base interactions energy: -208.255 where: short stacking energy: -79.452 Base-Backbone interact. energy: -0.011 local terms energy: -80.524814 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -13.457 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: 2 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -300.264052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.264052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.496103 (E_RNA) where: Base-Base interactions energy: -210.283 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.376 local terms energy: -89.836384 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -20.150 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: 240 Temperature: 1.221429 Total energy: -280.577408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.577408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.643833 (E_RNA) where: Base-Base interactions energy: -198.639 where: short stacking energy: -73.992 Base-Backbone interact. energy: 0.865 local terms energy: -82.869513 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -19.488 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: 6 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -238.903001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.903001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.615364 (E_RNA) where: Base-Base interactions energy: -168.742 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.730 local terms energy: -70.143223 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -212.298540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.298540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.114806 (E_RNA) where: Base-Base interactions energy: -145.275 where: short stacking energy: -62.293 Base-Backbone interact. energy: 1.637 local terms energy: -70.477596 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -338.868126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.868126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.055480 (E_RNA) where: Base-Base interactions energy: -238.386 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.955 local terms energy: -99.714410 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -23.028 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: 241 Temperature: 0.964286 Total energy: -337.277539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.277539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.387674 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -92.011 Base-Backbone interact. energy: -1.007 local terms energy: -98.517982 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -23.767 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: 1 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -325.679528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.679528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.802615 (E_RNA) where: Base-Base interactions energy: -237.182 where: short stacking energy: -89.982 Base-Backbone interact. energy: -0.169 local terms energy: -88.451789 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -21.133 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: 2 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -279.409621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.409621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.455563 (E_RNA) where: Base-Base interactions energy: -206.250 where: short stacking energy: -75.914 Base-Backbone interact. energy: 0.446 local terms energy: -73.652134 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -267.547155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.547155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.671644 (E_RNA) where: Base-Base interactions energy: -195.575 where: short stacking energy: -73.069 Base-Backbone interact. energy: -1.092 local terms energy: -71.005229 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -248.547871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.547871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.690339 (E_RNA) where: Base-Base interactions energy: -177.113 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.309 local terms energy: -71.268665 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -5.431 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: 4 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -272.147687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.147687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.395656 (E_RNA) where: Base-Base interactions energy: -200.015 where: short stacking energy: -79.842 Base-Backbone interact. energy: 1.303 local terms energy: -73.683955 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -202.760374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.760374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.776208 (E_RNA) where: Base-Base interactions energy: -121.124 where: short stacking energy: -49.250 Base-Backbone interact. energy: -0.365 local terms energy: -85.286649 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -334.540896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.540896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.622071 (E_RNA) where: Base-Base interactions energy: -239.030 where: short stacking energy: -94.829 Base-Backbone interact. energy: -1.122 local terms energy: -94.470006 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -23.745 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: 8 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -326.221716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.221716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.238639 (E_RNA) where: Base-Base interactions energy: -230.287 where: short stacking energy: -81.480 Base-Backbone interact. energy: -0.511 local terms energy: -95.441044 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -20.031 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: 1 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -329.041271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.041271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.102182 (E_RNA) where: Base-Base interactions energy: -240.976 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.537 local terms energy: -87.589557 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -19.359 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: 2 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -284.658018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.658018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.745487 (E_RNA) where: Base-Base interactions energy: -197.719 where: short stacking energy: -75.547 Base-Backbone interact. energy: 0.413 local terms energy: -87.439406 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -273.944421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.944421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.155541 (E_RNA) where: Base-Base interactions energy: -189.341 where: short stacking energy: -75.830 Base-Backbone interact. energy: 0.620 local terms energy: -85.434358 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -214.681831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.681831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.280989 (E_RNA) where: Base-Base interactions energy: -163.144 where: short stacking energy: -56.407 Base-Backbone interact. energy: 0.348 local terms energy: -52.485435 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -203.347349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.347349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.411999 (E_RNA) where: Base-Base interactions energy: -130.726 where: short stacking energy: -57.768 Base-Backbone interact. energy: -0.537 local terms energy: -77.149168 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -273.686158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.686158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.083567 (E_RNA) where: Base-Base interactions energy: -194.968 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.275 local terms energy: -78.841057 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -15.524 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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -336.487969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.487969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.606274 (E_RNA) where: Base-Base interactions energy: -240.910 where: short stacking energy: -92.473 Base-Backbone interact. energy: -1.163 local terms energy: -94.532723 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -326.035446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.035446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237087 (E_RNA) where: Base-Base interactions energy: -235.215 where: short stacking energy: -94.654 Base-Backbone interact. energy: -0.566 local terms energy: -90.456783 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -19.769 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: 243 Temperature: 1.028571 Total energy: -325.362579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.362579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.805021 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -96.616 Base-Backbone interact. energy: -0.042 local terms energy: -96.660882 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -22.163 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: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -275.727204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.727204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.763511 (E_RNA) where: Base-Base interactions energy: -195.373 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.183 local terms energy: -80.207284 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -16.277 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: 2 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -288.193732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.193732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.386675 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -75.031 Base-Backbone interact. energy: -0.578 local terms energy: -82.467853 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -14.244 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: 3 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -206.627908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.627908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.135475 (E_RNA) where: Base-Base interactions energy: -152.078 where: short stacking energy: -61.103 Base-Backbone interact. energy: -0.483 local terms energy: -61.574172 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -228.653352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.653352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.847478 (E_RNA) where: Base-Base interactions energy: -169.005 where: short stacking energy: -67.414 Base-Backbone interact. energy: 0.500 local terms energy: -60.342642 where: bonds (distance) C4'-P energy: -2.431 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -17.451 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -252.189510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.189510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.596405 (E_RNA) where: Base-Base interactions energy: -170.314 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.125 local terms energy: -82.157303 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -12.581 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -343.088713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.088713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.106284 (E_RNA) where: Base-Base interactions energy: -250.709 where: short stacking energy: -93.316 Base-Backbone interact. energy: -0.454 local terms energy: -91.943701 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -341.571643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.571643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.677897 (E_RNA) where: Base-Base interactions energy: -247.913 where: short stacking energy: -110.064 Base-Backbone interact. energy: -0.286 local terms energy: -93.478666 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -25.403 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: 8 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -310.290958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.290958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.363011 (E_RNA) where: Base-Base interactions energy: -223.722 where: short stacking energy: -82.443 Base-Backbone interact. energy: -0.612 local terms energy: -86.029026 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -277.020689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.020689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.172336 (E_RNA) where: Base-Base interactions energy: -189.840 where: short stacking energy: -69.016 Base-Backbone interact. energy: 0.701 local terms energy: -88.033379 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -15.139 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: 2 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -288.977903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.977903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.362581 (E_RNA) where: Base-Base interactions energy: -214.778 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.054 local terms energy: -74.530359 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -227.700077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.700077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.188751 (E_RNA) where: Base-Base interactions energy: -157.641 where: short stacking energy: -63.846 Base-Backbone interact. energy: 3.014 local terms energy: -74.561648 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 1.489 (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: 4 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -265.614905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.614905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978825 (E_RNA) where: Base-Base interactions energy: -192.527 where: short stacking energy: -68.424 Base-Backbone interact. energy: 3.168 local terms energy: -76.619721 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -252.751370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.751370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.217869 (E_RNA) where: Base-Base interactions energy: -171.353 where: short stacking energy: -67.189 Base-Backbone interact. energy: 0.400 local terms energy: -82.265116 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -10.794 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -337.147834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.147834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.157823 (E_RNA) where: Base-Base interactions energy: -245.854 where: short stacking energy: -100.213 Base-Backbone interact. energy: -0.354 local terms energy: -90.949713 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -334.440661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.440661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.638027 (E_RNA) where: Base-Base interactions energy: -236.215 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.086 local terms energy: -98.337261 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -24.612 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: 8 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -308.548264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.548264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.619902 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.584 local terms energy: -83.790424 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -279.269616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.269616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.423262 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -70.893 Base-Backbone interact. energy: 1.059 local terms energy: -86.874051 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -12.756 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: 2 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -281.927953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.927953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.006853 (E_RNA) where: Base-Base interactions energy: -209.252 where: short stacking energy: -78.430 Base-Backbone interact. energy: 1.718 local terms energy: -74.472820 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -19.018 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: 245 Temperature: 1.221429 Total energy: -269.880138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.880138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.957495 (E_RNA) where: Base-Base interactions energy: -197.443 where: short stacking energy: -74.401 Base-Backbone interact. energy: 0.275 local terms energy: -72.789498 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -12.925 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: 245 Temperature: 1.285714 Total energy: -209.313462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.313462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.524679 (E_RNA) where: Base-Base interactions energy: -142.760 where: short stacking energy: -58.950 Base-Backbone interact. energy: -0.976 local terms energy: -69.788533 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 4.211 (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: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -238.728288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.728288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.064770 (E_RNA) where: Base-Base interactions energy: -173.525 where: short stacking energy: -57.067 Base-Backbone interact. energy: 0.202 local terms energy: -65.740829 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -2.613 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -348.346289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.346289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.347083 (E_RNA) where: Base-Base interactions energy: -243.125 where: short stacking energy: -97.552 Base-Backbone interact. energy: -0.217 local terms energy: -105.004947 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -24.148 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: 246 Temperature: 0.964286 Total energy: -333.950852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.950852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.045470 (E_RNA) where: Base-Base interactions energy: -239.302 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.572 local terms energy: -94.171878 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -304.598760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.598760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.674617 (E_RNA) where: Base-Base interactions energy: -222.007 where: short stacking energy: -88.944 Base-Backbone interact. energy: -0.794 local terms energy: -81.873997 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -21.553 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: 7 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -284.964484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.964484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.010543 (E_RNA) where: Base-Base interactions energy: -205.699 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.706 local terms energy: -78.605873 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -15.817 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: 4 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -278.782430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.782430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.894003 (E_RNA) where: Base-Base interactions energy: -192.566 where: short stacking energy: -72.184 Base-Backbone interact. energy: 0.005 local terms energy: -86.333285 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -17.147 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: 2 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -274.198349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.198349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.572636 (E_RNA) where: Base-Base interactions energy: -205.132 where: short stacking energy: -74.703 Base-Backbone interact. energy: 2.974 local terms energy: -72.414824 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -241.470909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.470909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.480025 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -64.777 Base-Backbone interact. energy: 0.505 local terms energy: -56.327770 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -9.326 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -207.982769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.982769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.079985 (E_RNA) where: Base-Base interactions energy: -137.346 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.643 local terms energy: -73.091542 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 3.097 (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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -340.207081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.207081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.262744 (E_RNA) where: Base-Base interactions energy: -241.507 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.577 local terms energy: -98.178300 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -320.545721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.545721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.648012 (E_RNA) where: Base-Base interactions energy: -223.490 where: short stacking energy: -81.147 Base-Backbone interact. energy: -1.715 local terms energy: -95.442427 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -19.342 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: 247 Temperature: 1.028571 Total energy: -315.124717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.124717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191399 (E_RNA) where: Base-Base interactions energy: -236.714 where: short stacking energy: -90.031 Base-Backbone interact. energy: -0.242 local terms energy: -78.235497 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -284.957492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.957492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.620040 (E_RNA) where: Base-Base interactions energy: -207.467 where: short stacking energy: -73.463 Base-Backbone interact. energy: -0.935 local terms energy: -77.217673 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -271.171301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.171301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.491498 (E_RNA) where: Base-Base interactions energy: -194.577 where: short stacking energy: -74.038 Base-Backbone interact. energy: 0.416 local terms energy: -77.330395 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -14.964 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: 2 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -267.906589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.906589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.005624 (E_RNA) where: Base-Base interactions energy: -182.134 where: short stacking energy: -70.298 Base-Backbone interact. energy: 0.702 local terms energy: -86.573375 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -233.763321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.763321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.946151 (E_RNA) where: Base-Base interactions energy: -165.916 where: short stacking energy: -49.570 Base-Backbone interact. energy: 0.821 local terms energy: -68.850813 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -220.839321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.839321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.858237 (E_RNA) where: Base-Base interactions energy: -151.518 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.226 local terms energy: -72.113830 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 3.019 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -339.870523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.870523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.992925 (E_RNA) where: Base-Base interactions energy: -244.983 where: short stacking energy: -98.434 Base-Backbone interact. energy: -0.658 local terms energy: -94.351620 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -22.758 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: 1 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -331.077191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.077191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.193958 (E_RNA) where: Base-Base interactions energy: -239.854 where: short stacking energy: -91.776 Base-Backbone interact. energy: -1.479 local terms energy: -89.861583 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -317.014142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.014142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.183069 (E_RNA) where: Base-Base interactions energy: -238.606 where: short stacking energy: -86.747 Base-Backbone interact. energy: -0.224 local terms energy: -78.353421 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -274.636164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.636164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.778336 (E_RNA) where: Base-Base interactions energy: -198.120 where: short stacking energy: -73.235 Base-Backbone interact. energy: -0.275 local terms energy: -76.383127 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -267.894484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.894484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.263239 (E_RNA) where: Base-Base interactions energy: -178.982 where: short stacking energy: -68.105 Base-Backbone interact. energy: 0.243 local terms energy: -89.524123 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -14.315 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: 7 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -275.899669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.899669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.931158 (E_RNA) where: Base-Base interactions energy: -199.143 where: short stacking energy: -76.273 Base-Backbone interact. energy: 0.124 local terms energy: -76.913081 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -268.039532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.039532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.213356 (E_RNA) where: Base-Base interactions energy: -193.338 where: short stacking energy: -66.634 Base-Backbone interact. energy: -0.006 local terms energy: -74.868673 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -175.959526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.959526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.823270 (E_RNA) where: Base-Base interactions energy: -120.143 where: short stacking energy: -43.517 Base-Backbone interact. energy: -0.506 local terms energy: -69.174646 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 13.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -339.954813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.954813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.003232 (E_RNA) where: Base-Base interactions energy: -240.047 where: short stacking energy: -97.571 Base-Backbone interact. energy: 1.589 local terms energy: -101.545099 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -23.748 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: 249 Temperature: 0.964286 Total energy: -338.387392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.387392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.420099 (E_RNA) where: Base-Base interactions energy: -247.964 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.206 local terms energy: -90.250248 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -318.969084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.969084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.079776 (E_RNA) where: Base-Base interactions energy: -223.845 where: short stacking energy: -84.779 Base-Backbone interact. energy: -0.980 local terms energy: -94.255034 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -23.769 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: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -281.802075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.802075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.846897 (E_RNA) where: Base-Base interactions energy: -196.112 where: short stacking energy: -72.803 Base-Backbone interact. energy: 0.231 local terms energy: -85.965545 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -16.262 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: 4 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -263.897261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.897261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.598241 (E_RNA) where: Base-Base interactions energy: -190.562 where: short stacking energy: -69.039 Base-Backbone interact. energy: -0.144 local terms energy: -73.892172 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -13.402 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -274.515246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.515246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.770449 (E_RNA) where: Base-Base interactions energy: -208.848 where: short stacking energy: -71.801 Base-Backbone interact. energy: 0.630 local terms energy: -66.552531 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -11.947 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: 7 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -263.438237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.438237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.533417 (E_RNA) where: Base-Base interactions energy: -190.425 where: short stacking energy: -66.745 Base-Backbone interact. energy: 1.178 local terms energy: -74.286543 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -199.739361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.739361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.734929 (E_RNA) where: Base-Base interactions energy: -133.842 where: short stacking energy: -45.565 Base-Backbone interact. energy: -1.307 local terms energy: -71.586692 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -338.627902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.627902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.681868 (E_RNA) where: Base-Base interactions energy: -244.900 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.472 local terms energy: -93.309187 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -24.250 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: 250 Temperature: 0.964286 Total energy: -335.917939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.917939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.112564 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.328 local terms energy: -92.986310 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -327.274328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.274328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.661968 (E_RNA) where: Base-Base interactions energy: -234.377 where: short stacking energy: -92.001 Base-Backbone interact. energy: -0.352 local terms energy: -92.932858 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -286.212787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.212787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.325200 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -74.176 Base-Backbone interact. energy: 0.925 local terms energy: -88.470778 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -273.311510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.311510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.591451 (E_RNA) where: Base-Base interactions energy: -194.921 where: short stacking energy: -75.171 Base-Backbone interact. energy: 0.906 local terms energy: -79.576208 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -17.221 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -261.765645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.765645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.970119 (E_RNA) where: Base-Base interactions energy: -184.306 where: short stacking energy: -57.103 Base-Backbone interact. energy: -1.019 local terms energy: -76.645260 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -10.803 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -264.461764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.461764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.651923 (E_RNA) where: Base-Base interactions energy: -196.031 where: short stacking energy: -73.656 Base-Backbone interact. energy: 0.709 local terms energy: -69.329260 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -14.474 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -219.471425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.471425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.255107 (E_RNA) where: Base-Base interactions energy: -150.535 where: short stacking energy: -54.614 Base-Backbone interact. energy: -0.196 local terms energy: -70.524393 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -342.741659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.741659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.847309 (E_RNA) where: Base-Base interactions energy: -242.863 where: short stacking energy: -91.768 Base-Backbone interact. energy: -0.322 local terms energy: -99.662514 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -348.472806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.472806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.472806 (E_RNA) where: Base-Base interactions energy: -245.868 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.454 local terms energy: -102.151308 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -24.654 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -317.228279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.228279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.553539 (E_RNA) where: Base-Base interactions energy: -230.998 where: short stacking energy: -91.887 Base-Backbone interact. energy: -0.615 local terms energy: -85.939738 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -289.132019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.132019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.230802 (E_RNA) where: Base-Base interactions energy: -203.037 where: short stacking energy: -81.135 Base-Backbone interact. energy: 3.889 local terms energy: -90.082861 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -15.355 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: 2 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -291.656290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.656290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.728280 (E_RNA) where: Base-Base interactions energy: -212.928 where: short stacking energy: -84.535 Base-Backbone interact. energy: 1.062 local terms energy: -79.862134 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -269.782385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.782385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.935262 (E_RNA) where: Base-Base interactions energy: -190.542 where: short stacking energy: -67.344 Base-Backbone interact. energy: 2.725 local terms energy: -82.117834 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -12.173 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: 6 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -241.564769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.564769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.054579 (E_RNA) where: Base-Base interactions energy: -181.007 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.427 local terms energy: -60.621213 where: bonds (distance) C4'-P energy: -6.393 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -11.030 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -210.333955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.333955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.863687 (E_RNA) where: Base-Base interactions energy: -150.638 where: short stacking energy: -60.418 Base-Backbone interact. energy: -1.287 local terms energy: -63.938344 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -343.658287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.658287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.767470 (E_RNA) where: Base-Base interactions energy: -245.024 where: short stacking energy: -94.474 Base-Backbone interact. energy: -0.434 local terms energy: -98.309824 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -24.624 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: 8 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -335.644931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.644931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.691338 (E_RNA) where: Base-Base interactions energy: -251.186 where: short stacking energy: -91.398 Base-Backbone interact. energy: 1.157 local terms energy: -85.663151 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -316.762825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.762825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.052938 (E_RNA) where: Base-Base interactions energy: -226.997 where: short stacking energy: -86.245 Base-Backbone interact. energy: 1.741 local terms energy: -91.797372 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -277.084054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.084054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.356163 (E_RNA) where: Base-Base interactions energy: -198.873 where: short stacking energy: -78.388 Base-Backbone interact. energy: -0.135 local terms energy: -78.348478 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -17.783 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: 7 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -269.185293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.185293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.395527 (E_RNA) where: Base-Base interactions energy: -197.639 where: short stacking energy: -73.788 Base-Backbone interact. energy: 0.551 local terms energy: -72.307184 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -10.389 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: 2 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -282.362475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.362475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.485498 (E_RNA) where: Base-Base interactions energy: -191.026 where: short stacking energy: -72.798 Base-Backbone interact. energy: 0.059 local terms energy: -91.518798 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -258.178634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.178634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.727015 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.220 local terms energy: -70.934431 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -196.297745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.297745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.895074 (E_RNA) where: Base-Base interactions energy: -141.205 where: short stacking energy: -51.272 Base-Backbone interact. energy: -0.383 local terms energy: -57.307371 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -349.486516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.486516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.573331 (E_RNA) where: Base-Base interactions energy: -248.966 where: short stacking energy: -101.503 Base-Backbone interact. energy: -0.309 local terms energy: -100.298791 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -25.189 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: 253 Temperature: 0.964286 Total energy: -327.747731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.747731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.906466 (E_RNA) where: Base-Base interactions energy: -228.157 where: short stacking energy: -88.912 Base-Backbone interact. energy: 0.239 local terms energy: -99.988134 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -21.460 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: 253 Temperature: 1.028571 Total energy: -338.035063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.035063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.114325 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -92.258 Base-Backbone interact. energy: 1.122 local terms energy: -91.609589 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -282.731473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.731473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.086187 (E_RNA) where: Base-Base interactions energy: -199.276 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.608 local terms energy: -83.202592 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -19.699 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: 7 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -266.231098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.231098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.270863 (E_RNA) where: Base-Base interactions energy: -193.547 where: short stacking energy: -71.247 Base-Backbone interact. energy: 1.349 local terms energy: -74.072890 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -265.906116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.906116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.040858 (E_RNA) where: Base-Base interactions energy: -186.010 where: short stacking energy: -64.745 Base-Backbone interact. energy: -0.034 local terms energy: -79.996623 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -12.350 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: 6 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -257.179377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.179377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.720894 (E_RNA) where: Base-Base interactions energy: -186.947 where: short stacking energy: -72.136 Base-Backbone interact. energy: 0.655 local terms energy: -71.428738 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -205.345623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.345623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.158291 (E_RNA) where: Base-Base interactions energy: -143.469 where: short stacking energy: -55.061 Base-Backbone interact. energy: -0.313 local terms energy: -64.376311 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -349.516272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.650742 (E_RNA) where: Base-Base interactions energy: -249.596 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.653 local terms energy: -99.401487 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -25.223 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: 1 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -333.229012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.229012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.283520 (E_RNA) where: Base-Base interactions energy: -241.169 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.523 local terms energy: -91.592331 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -23.889 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: 254 Temperature: 1.028571 Total energy: -291.241013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.241013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.375678 (E_RNA) where: Base-Base interactions energy: -209.933 where: short stacking energy: -88.242 Base-Backbone interact. energy: -0.259 local terms energy: -81.183871 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -335.572183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.572183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.594430 (E_RNA) where: Base-Base interactions energy: -238.928 where: short stacking energy: -93.503 Base-Backbone interact. energy: -0.143 local terms energy: -96.523571 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -285.289999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.289999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.320728 (E_RNA) where: Base-Base interactions energy: -207.988 where: short stacking energy: -85.787 Base-Backbone interact. energy: 0.590 local terms energy: -77.922509 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -17.168 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: 7 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -241.460021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.460021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.587952 (E_RNA) where: Base-Base interactions energy: -172.946 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.299 local terms energy: -68.342401 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -9.846 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: 6 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -270.735389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.735389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.752251 (E_RNA) where: Base-Base interactions energy: -201.362 where: short stacking energy: -70.900 Base-Backbone interact. energy: 1.886 local terms energy: -71.276516 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -228.103501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.103501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.613805 (E_RNA) where: Base-Base interactions energy: -158.996 where: short stacking energy: -67.336 Base-Backbone interact. energy: -0.038 local terms energy: -73.580154 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 4.510 (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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -337.565120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.565120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.673540 (E_RNA) where: Base-Base interactions energy: -248.840 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.391 local terms energy: -88.442874 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -324.392095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.392095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.714486 (E_RNA) where: Base-Base interactions energy: -234.094 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.663 local terms energy: -89.957566 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -282.994712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.994712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.158203 (E_RNA) where: Base-Base interactions energy: -197.092 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.946 local terms energy: -85.119924 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -17.034 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: 255 Temperature: 1.092857 Total energy: -322.841565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.841565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.946664 (E_RNA) where: Base-Base interactions energy: -241.514 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.292 local terms energy: -81.141261 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -289.150004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.150004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.186251 (E_RNA) where: Base-Base interactions energy: -202.918 where: short stacking energy: -81.262 Base-Backbone interact. energy: 0.366 local terms energy: -86.634049 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -253.558517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.558517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.888821 (E_RNA) where: Base-Base interactions energy: -184.962 where: short stacking energy: -66.847 Base-Backbone interact. energy: 1.327 local terms energy: -70.253837 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -261.052559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.052559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.097362 (E_RNA) where: Base-Base interactions energy: -188.719 where: short stacking energy: -69.304 Base-Backbone interact. energy: 0.522 local terms energy: -72.899951 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -186.444495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.444495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.817593 (E_RNA) where: Base-Base interactions energy: -135.080 where: short stacking energy: -40.504 Base-Backbone interact. energy: 0.296 local terms energy: -57.032983 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -0.284 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -349.101110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.101110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.198229 (E_RNA) where: Base-Base interactions energy: -249.200 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.312 local terms energy: -99.685988 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -25.153 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: 256 Temperature: 0.964286 Total energy: -333.492055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.492055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.630518 (E_RNA) where: Base-Base interactions energy: -236.042 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.192 local terms energy: -97.396349 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -329.951481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.951481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.073424 (E_RNA) where: Base-Base interactions energy: -235.520 where: short stacking energy: -96.498 Base-Backbone interact. energy: -0.153 local terms energy: -94.400278 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -23.803 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: 4 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -278.585412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.585412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.800619 (E_RNA) where: Base-Base interactions energy: -202.783 where: short stacking energy: -80.536 Base-Backbone interact. energy: -0.299 local terms energy: -75.719158 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -286.798783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.990777 (E_RNA) where: Base-Base interactions energy: -202.640 where: short stacking energy: -71.588 Base-Backbone interact. energy: 3.759 local terms energy: -88.109339 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -259.490619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.490619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.824333 (E_RNA) where: Base-Base interactions energy: -195.572 where: short stacking energy: -72.569 Base-Backbone interact. energy: 1.866 local terms energy: -66.117826 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -247.493157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.493157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.674660 (E_RNA) where: Base-Base interactions energy: -181.147 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.039 local terms energy: -66.489104 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -196.855151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.855151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.784284 (E_RNA) where: Base-Base interactions energy: -130.447 where: short stacking energy: -49.547 Base-Backbone interact. energy: -0.238 local terms energy: -70.099595 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 3.929 (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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -327.511723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.511723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.529023 (E_RNA) where: Base-Base interactions energy: -230.566 where: short stacking energy: -91.861 Base-Backbone interact. energy: -1.146 local terms energy: -95.816667 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -21.971 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: 1 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -331.892906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.892906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.902955 (E_RNA) where: Base-Base interactions energy: -234.148 where: short stacking energy: -93.542 Base-Backbone interact. energy: -0.194 local terms energy: -97.560695 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -316.863593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.863593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.918674 (E_RNA) where: Base-Base interactions energy: -239.671 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.468 local terms energy: -76.780481 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -21.656 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: 257 Temperature: 1.092857 Total energy: -286.980229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.980229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.018362 (E_RNA) where: Base-Base interactions energy: -210.475 where: short stacking energy: -68.656 Base-Backbone interact. energy: 0.106 local terms energy: -76.650170 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -14.637 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: 257 Temperature: 1.157143 Total energy: -278.821488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.821488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.083815 (E_RNA) where: Base-Base interactions energy: -202.733 where: short stacking energy: -83.501 Base-Backbone interact. energy: -0.318 local terms energy: -76.032830 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -18.040 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: 6 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -250.628192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.628192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.666316 (E_RNA) where: Base-Base interactions energy: -177.507 where: short stacking energy: -61.789 Base-Backbone interact. energy: 0.232 local terms energy: -73.391053 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -9.422 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: 257 Temperature: 1.285714 Total energy: -257.894334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.894334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.985403 (E_RNA) where: Base-Base interactions energy: -183.876 where: short stacking energy: -68.424 Base-Backbone interact. energy: 1.005 local terms energy: -75.113710 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -13.677 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -181.377081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.377081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.023287 (E_RNA) where: Base-Base interactions energy: -123.786 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.514 local terms energy: -58.723405 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 1.646 (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: 258 Temperature: 0.900000 Total energy: -336.985901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.985901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.061330 (E_RNA) where: Base-Base interactions energy: -251.901 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.182 local terms energy: -84.978470 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -329.693075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.908269 (E_RNA) where: Base-Base interactions energy: -234.918 where: short stacking energy: -94.031 Base-Backbone interact. energy: -0.304 local terms energy: -94.685689 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -288.282275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.282275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.342351 (E_RNA) where: Base-Base interactions energy: -203.061 where: short stacking energy: -75.878 Base-Backbone interact. energy: 0.362 local terms energy: -85.643189 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -19.434 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: 258 Temperature: 1.092857 Total energy: -303.239469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.239469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.345536 (E_RNA) where: Base-Base interactions energy: -219.314 where: short stacking energy: -84.124 Base-Backbone interact. energy: -1.326 local terms energy: -82.705746 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -3.616 tors. eta vs tors. theta energy: -23.671 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: 258 Temperature: 1.157143 Total energy: -270.982736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.982736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.203908 (E_RNA) where: Base-Base interactions energy: -194.679 where: short stacking energy: -70.217 Base-Backbone interact. energy: -1.028 local terms energy: -75.496095 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -17.780 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: 258 Temperature: 1.221429 Total energy: -264.093053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.093053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.380876 (E_RNA) where: Base-Base interactions energy: -184.161 where: short stacking energy: -65.908 Base-Backbone interact. energy: 0.616 local terms energy: -80.834960 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -258.262090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.262090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.706389 (E_RNA) where: Base-Base interactions energy: -187.657 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.207 local terms energy: -70.842309 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -204.424907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.424907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.018644 (E_RNA) where: Base-Base interactions energy: -137.756 where: short stacking energy: -55.483 Base-Backbone interact. energy: -0.322 local terms energy: -67.939805 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -338.843087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.843087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.934940 (E_RNA) where: Base-Base interactions energy: -246.544 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.231 local terms energy: -92.160077 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -23.999 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: 5 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -326.798760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.798760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.839154 (E_RNA) where: Base-Base interactions energy: -239.794 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.527 local terms energy: -86.518382 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -285.941841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.941841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.977204 (E_RNA) where: Base-Base interactions energy: -203.227 where: short stacking energy: -81.463 Base-Backbone interact. energy: -0.642 local terms energy: -82.108136 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -307.992698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.992698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.386519 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -91.007 Base-Backbone interact. energy: -0.521 local terms energy: -86.487343 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -270.476962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.476962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.534145 (E_RNA) where: Base-Base interactions energy: -197.744 where: short stacking energy: -79.513 Base-Backbone interact. energy: -0.126 local terms energy: -72.663757 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -266.203770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.203770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.359356 (E_RNA) where: Base-Base interactions energy: -197.706 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.011 local terms energy: -68.642883 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -253.417431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.417431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.730768 (E_RNA) where: Base-Base interactions energy: -179.901 where: short stacking energy: -68.779 Base-Backbone interact. energy: 0.094 local terms energy: -73.923669 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -191.170079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.170079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.096505 (E_RNA) where: Base-Base interactions energy: -127.941 where: short stacking energy: -54.024 Base-Backbone interact. energy: -0.158 local terms energy: -67.997240 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -340.863606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.863606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.912113 (E_RNA) where: Base-Base interactions energy: -245.996 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.348 local terms energy: -94.567800 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -22.330 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: 260 Temperature: 0.964286 Total energy: -335.044312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.044312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.171922 (E_RNA) where: Base-Base interactions energy: -250.177 where: short stacking energy: -100.977 Base-Backbone interact. energy: -0.572 local terms energy: -84.422542 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -23.596 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: 8 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -343.935704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.935704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.991037 (E_RNA) where: Base-Base interactions energy: -256.828 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.316 local terms energy: -86.847008 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -25.114 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: 260 Temperature: 1.092857 Total energy: -281.789141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.789141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.886082 (E_RNA) where: Base-Base interactions energy: -208.830 where: short stacking energy: -84.380 Base-Backbone interact. energy: 0.176 local terms energy: -73.231930 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -255.715326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.715326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.140621 (E_RNA) where: Base-Base interactions energy: -188.918 where: short stacking energy: -72.923 Base-Backbone interact. energy: 0.286 local terms energy: -67.508580 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -10.114 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -272.268375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.268375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.622452 (E_RNA) where: Base-Base interactions energy: -196.064 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.010 local terms energy: -76.548104 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -269.343968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.343968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.432559 (E_RNA) where: Base-Base interactions energy: -199.434 where: short stacking energy: -75.079 Base-Backbone interact. energy: 1.616 local terms energy: -71.614336 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -13.306 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -192.669819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.669819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.628731 (E_RNA) where: Base-Base interactions energy: -141.769 where: short stacking energy: -57.460 Base-Backbone interact. energy: -0.429 local terms energy: -55.429917 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -343.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.606939 (E_RNA) where: Base-Base interactions energy: -246.196 where: short stacking energy: -100.792 Base-Backbone interact. energy: -0.986 local terms energy: -96.424957 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -20.637 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: 8 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -346.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.857212 (E_RNA) where: Base-Base interactions energy: -247.203 where: short stacking energy: -100.053 Base-Backbone interact. energy: -0.295 local terms energy: -99.358530 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -26.317 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: 261 Temperature: 1.028571 Total energy: -331.060925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.060925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.131618 (E_RNA) where: Base-Base interactions energy: -240.007 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.706 local terms energy: -90.418462 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -289.912423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.912423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.033664 (E_RNA) where: Base-Base interactions energy: -207.038 where: short stacking energy: -77.730 Base-Backbone interact. energy: 0.924 local terms energy: -83.919310 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -293.768482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.768482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.912366 (E_RNA) where: Base-Base interactions energy: -210.457 where: short stacking energy: -80.067 Base-Backbone interact. energy: 4.668 local terms energy: -88.122800 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -18.791 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: 4 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -261.628672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.628672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.727271 (E_RNA) where: Base-Base interactions energy: -184.371 where: short stacking energy: -71.965 Base-Backbone interact. energy: -0.054 local terms energy: -77.302537 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -3.337 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -250.740169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.740169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.901601 (E_RNA) where: Base-Base interactions energy: -184.874 where: short stacking energy: -65.989 Base-Backbone interact. energy: 0.813 local terms energy: -66.840377 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -10.931 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: 261 Temperature: 1.350000 Total energy: -217.943386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.943386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.591626 (E_RNA) where: Base-Base interactions energy: -149.433 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.657 local terms energy: -73.501445 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 5.648 (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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -341.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.118167 (E_RNA) where: Base-Base interactions energy: -247.977 where: short stacking energy: -106.511 Base-Backbone interact. energy: -0.747 local terms energy: -93.394606 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -23.259 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: 262 Temperature: 0.964286 Total energy: -349.761122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.761122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.825109 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -94.553 Base-Backbone interact. energy: -0.320 local terms energy: -98.789441 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.599 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: 262 Temperature: 1.028571 Total energy: -322.403934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.403934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.453006 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -90.496 Base-Backbone interact. energy: -1.303 local terms energy: -91.264617 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -281.623113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.623113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.647974 (E_RNA) where: Base-Base interactions energy: -211.684 where: short stacking energy: -78.993 Base-Backbone interact. energy: 0.343 local terms energy: -70.307473 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -14.744 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: 262 Temperature: 1.157143 Total energy: -281.854442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.854442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.898787 (E_RNA) where: Base-Base interactions energy: -200.024 where: short stacking energy: -73.373 Base-Backbone interact. energy: 3.646 local terms energy: -85.520584 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -16.528 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: 4 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -250.889284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.889284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.149939 (E_RNA) where: Base-Base interactions energy: -183.090 where: short stacking energy: -67.753 Base-Backbone interact. energy: -0.076 local terms energy: -67.983802 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -206.230641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.230641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.137717 (E_RNA) where: Base-Base interactions energy: -137.009 where: short stacking energy: -51.027 Base-Backbone interact. energy: -0.138 local terms energy: -71.990529 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -230.371463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.371463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.163306 (E_RNA) where: Base-Base interactions energy: -172.342 where: short stacking energy: -62.626 Base-Backbone interact. energy: -0.180 local terms energy: -58.640974 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.792 (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: 263 Temperature: 0.900000 Total energy: -336.217537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.217537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.348152 (E_RNA) where: Base-Base interactions energy: -237.007 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.231 local terms energy: -99.110479 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -336.011284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.011284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.240520 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.934 local terms energy: -93.430275 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -25.878 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: 263 Temperature: 1.028571 Total energy: -325.582027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.582027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.954191 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -84.963 Base-Backbone interact. energy: -0.352 local terms energy: -86.942373 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -23.077 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -264.926440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.926440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.168776 (E_RNA) where: Base-Base interactions energy: -191.919 where: short stacking energy: -68.140 Base-Backbone interact. energy: 2.773 local terms energy: -76.022895 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -265.432559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.432559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.509138 (E_RNA) where: Base-Base interactions energy: -191.044 where: short stacking energy: -68.537 Base-Backbone interact. energy: 0.297 local terms energy: -74.761704 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -11.232 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: 263 Temperature: 1.221429 Total energy: -247.396331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.396331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.511661 (E_RNA) where: Base-Base interactions energy: -178.814 where: short stacking energy: -66.512 Base-Backbone interact. energy: -0.499 local terms energy: -68.198968 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -213.615349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.615349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.909113 (E_RNA) where: Base-Base interactions energy: -148.374 where: short stacking energy: -62.146 Base-Backbone interact. energy: -0.253 local terms energy: -71.281875 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 6.294 (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: 263 Temperature: 1.350000 Total energy: -245.886793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.886793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.094258 (E_RNA) where: Base-Base interactions energy: -167.204 where: short stacking energy: -66.597 Base-Backbone interact. energy: -1.579 local terms energy: -77.311108 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -344.683233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.683233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.711424 (E_RNA) where: Base-Base interactions energy: -245.073 where: short stacking energy: -94.394 Base-Backbone interact. energy: -0.476 local terms energy: -99.162635 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -329.121919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.121919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.163671 (E_RNA) where: Base-Base interactions energy: -231.809 where: short stacking energy: -92.709 Base-Backbone interact. energy: 0.176 local terms energy: -97.530439 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -327.788103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.788103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.867912 (E_RNA) where: Base-Base interactions energy: -242.895 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.156 local terms energy: -84.817257 where: bonds (distance) C4'-P energy: -7.973 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -24.610 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: 264 Temperature: 1.092857 Total energy: -280.189667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.189667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.036468 (E_RNA) where: Base-Base interactions energy: -202.522 where: short stacking energy: -78.233 Base-Backbone interact. energy: 2.729 local terms energy: -81.243602 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -273.331578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.331578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.369082 (E_RNA) where: Base-Base interactions energy: -201.645 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.352 local terms energy: -71.372436 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -14.310 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: 4 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -258.418733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.418733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.541926 (E_RNA) where: Base-Base interactions energy: -186.521 where: short stacking energy: -65.371 Base-Backbone interact. energy: -0.812 local terms energy: -71.208888 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -252.643272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.643272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.976727 (E_RNA) where: Base-Base interactions energy: -182.426 where: short stacking energy: -63.810 Base-Backbone interact. energy: 1.714 local terms energy: -72.264441 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -188.742741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.742741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.656623 (E_RNA) where: Base-Base interactions energy: -131.756 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.393 local terms energy: -62.507750 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 5.914 (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: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -339.923073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.923073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.049317 (E_RNA) where: Base-Base interactions energy: -243.529 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.394 local terms energy: -96.125889 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -25.399 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: 8 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -330.562620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.562620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.715276 (E_RNA) where: Base-Base interactions energy: -240.110 where: short stacking energy: -98.482 Base-Backbone interact. energy: -0.408 local terms energy: -90.196891 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -26.449 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: 1 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -321.353059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.353059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.413191 (E_RNA) where: Base-Base interactions energy: -238.775 where: short stacking energy: -94.637 Base-Backbone interact. energy: 0.371 local terms energy: -83.008967 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -21.692 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: 2 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -292.775993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.775993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.869115 (E_RNA) where: Base-Base interactions energy: -211.829 where: short stacking energy: -83.035 Base-Backbone interact. energy: 4.289 local terms energy: -85.329065 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -14.663 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: 6 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -263.822086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.822086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636551 (E_RNA) where: Base-Base interactions energy: -198.195 where: short stacking energy: -67.881 Base-Backbone interact. energy: 1.232 local terms energy: -70.673500 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 3.814 (S_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: 265 Temperature: 1.221429 Total energy: -266.402196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.402196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.816621 (E_RNA) where: Base-Base interactions energy: -189.231 where: short stacking energy: -71.777 Base-Backbone interact. energy: 0.317 local terms energy: -77.902467 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -14.434 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: 4 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -239.384897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.384897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.947367 (E_RNA) where: Base-Base interactions energy: -171.406 where: short stacking energy: -67.873 Base-Backbone interact. energy: -1.043 local terms energy: -67.498245 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -9.066 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -203.933511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.933511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.228574 (E_RNA) where: Base-Base interactions energy: -141.986 where: short stacking energy: -50.793 Base-Backbone interact. energy: -0.201 local terms energy: -62.041692 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -338.827501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.827501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.964289 (E_RNA) where: Base-Base interactions energy: -239.020 where: short stacking energy: -95.385 Base-Backbone interact. energy: 1.312 local terms energy: -101.256047 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -333.252129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.252129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.279317 (E_RNA) where: Base-Base interactions energy: -230.331 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.674 local terms energy: -102.274129 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -314.740309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.740309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.966397 (E_RNA) where: Base-Base interactions energy: -233.953 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.226 local terms energy: -80.787924 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -292.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.991072 (E_RNA) where: Base-Base interactions energy: -207.818 where: short stacking energy: -85.703 Base-Backbone interact. energy: 0.499 local terms energy: -85.672573 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -18.790 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: 7 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -269.913158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.913158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.121457 (E_RNA) where: Base-Base interactions energy: -195.462 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.219 local terms energy: -74.440597 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -14.980 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: 6 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -226.520879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.520879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.710743 (E_RNA) where: Base-Base interactions energy: -152.470 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.715 local terms energy: -76.526541 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -251.385149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.385149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.690902 (E_RNA) where: Base-Base interactions energy: -179.441 where: short stacking energy: -69.250 Base-Backbone interact. energy: -0.472 local terms energy: -71.777618 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -201.278645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.278645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.131803 (E_RNA) where: Base-Base interactions energy: -144.922 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.164 local terms energy: -60.045891 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -341.544133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.544133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.628077 (E_RNA) where: Base-Base interactions energy: -237.712 where: short stacking energy: -101.048 Base-Backbone interact. energy: -0.507 local terms energy: -103.409033 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -23.732 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -320.476848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.476848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.596493 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -85.405 Base-Backbone interact. energy: -0.796 local terms energy: -84.570671 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -327.281602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.281602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.468007 (E_RNA) where: Base-Base interactions energy: -240.285 where: short stacking energy: -101.513 Base-Backbone interact. energy: 0.067 local terms energy: -87.249592 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -288.962344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.962344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.103096 (E_RNA) where: Base-Base interactions energy: -205.933 where: short stacking energy: -77.772 Base-Backbone interact. energy: 0.967 local terms energy: -84.137278 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -267.872877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.872877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.992231 (E_RNA) where: Base-Base interactions energy: -191.027 where: short stacking energy: -79.436 Base-Backbone interact. energy: 0.155 local terms energy: -77.120182 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -259.484522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.484522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.992674 (E_RNA) where: Base-Base interactions energy: -185.779 where: short stacking energy: -75.097 Base-Backbone interact. energy: -0.079 local terms energy: -74.134968 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -212.627887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.627887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.978732 (E_RNA) where: Base-Base interactions energy: -159.500 where: short stacking energy: -60.881 Base-Backbone interact. energy: 0.403 local terms energy: -56.881980 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -9.824 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -194.674881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.674881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.923874 (E_RNA) where: Base-Base interactions energy: -136.060 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.083 local terms energy: -64.780890 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -348.051606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.051606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.164556 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -102.158 Base-Backbone interact. energy: -0.848 local terms energy: -96.509281 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -315.659268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.659268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.748386 (E_RNA) where: Base-Base interactions energy: -228.040 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.700 local terms energy: -87.008870 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -340.783758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.783758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.799659 (E_RNA) where: Base-Base interactions energy: -248.822 where: short stacking energy: -92.978 Base-Backbone interact. energy: 1.364 local terms energy: -93.341507 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -289.661355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.661355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.879253 (E_RNA) where: Base-Base interactions energy: -201.415 where: short stacking energy: -80.636 Base-Backbone interact. energy: 0.720 local terms energy: -89.183678 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -270.961441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.961441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.026771 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -78.930 Base-Backbone interact. energy: 0.845 local terms energy: -80.598551 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -16.734 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: 7 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -260.655695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.655695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.048594 (E_RNA) where: Base-Base interactions energy: -180.256 where: short stacking energy: -66.390 Base-Backbone interact. energy: -1.067 local terms energy: -79.726461 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -236.197672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.197672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.581567 (E_RNA) where: Base-Base interactions energy: -166.854 where: short stacking energy: -67.366 Base-Backbone interact. energy: -0.194 local terms energy: -73.533777 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 4.384 (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: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -220.018808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.018808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.879597 (E_RNA) where: Base-Base interactions energy: -156.839 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.696 local terms energy: -68.344117 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -340.077436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.077436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.214506 (E_RNA) where: Base-Base interactions energy: -243.255 where: short stacking energy: -97.849 Base-Backbone interact. energy: -0.030 local terms energy: -96.930115 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -355.443759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.443759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.483854 (E_RNA) where: Base-Base interactions energy: -262.316 where: short stacking energy: -103.721 Base-Backbone interact. energy: -0.313 local terms energy: -92.854978 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -22.587 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: 269 Temperature: 1.028571 Total energy: -312.706921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.706921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.914745 (E_RNA) where: Base-Base interactions energy: -216.541 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.796 local terms energy: -95.577471 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -264.206496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.206496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.596691 (E_RNA) where: Base-Base interactions energy: -185.240 where: short stacking energy: -63.733 Base-Backbone interact. energy: 0.223 local terms energy: -79.580208 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -13.315 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: 4 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -289.362175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.362175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.618925 (E_RNA) where: Base-Base interactions energy: -205.889 where: short stacking energy: -82.007 Base-Backbone interact. energy: -0.205 local terms energy: -83.524266 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -239.285862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.285862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.611456 (E_RNA) where: Base-Base interactions energy: -175.283 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.200 local terms energy: -71.128115 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -8.343 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -229.272583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.272583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.353058 (E_RNA) where: Base-Base interactions energy: -181.205 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.255 local terms energy: -53.893155 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -2.196 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 6.080 (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: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -200.860379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.860379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.120693 (E_RNA) where: Base-Base interactions energy: -149.183 where: short stacking energy: -54.784 Base-Backbone interact. energy: 0.797 local terms energy: -62.734730 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 10.260 (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: 270 Temperature: 0.900000 Total energy: -340.621333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.621333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.720751 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.567 local terms energy: -90.392842 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -21.955 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: 8 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -338.550432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.550432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.606490 (E_RNA) where: Base-Base interactions energy: -237.825 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.689 local terms energy: -100.091824 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -306.690461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.690461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.989786 (E_RNA) where: Base-Base interactions energy: -222.400 where: short stacking energy: -85.463 Base-Backbone interact. energy: 1.083 local terms energy: -85.672158 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -21.509 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: 2 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -282.943648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.943648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.002034 (E_RNA) where: Base-Base interactions energy: -205.771 where: short stacking energy: -82.097 Base-Backbone interact. energy: 0.762 local terms energy: -77.993681 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -14.765 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: 270 Temperature: 1.157143 Total energy: -269.705127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.705127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.723071 (E_RNA) where: Base-Base interactions energy: -191.426 where: short stacking energy: -71.014 Base-Backbone interact. energy: 1.505 local terms energy: -79.801384 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -239.558474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.558474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.479019 (E_RNA) where: Base-Base interactions energy: -171.410 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.282 local terms energy: -73.787800 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 5.921 (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: 270 Temperature: 1.285714 Total energy: -264.655081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.655081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.362905 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.100 local terms energy: -78.091509 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -2.017 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -205.209418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.209418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.210640 (E_RNA) where: Base-Base interactions energy: -144.002 where: short stacking energy: -56.951 Base-Backbone interact. energy: 3.769 local terms energy: -72.978208 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -11.424 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 8.001 (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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -346.173237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.173237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.233355 (E_RNA) where: Base-Base interactions energy: -254.501 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.008 local terms energy: -91.724756 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -338.748361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.748361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.774350 (E_RNA) where: Base-Base interactions energy: -239.313 where: short stacking energy: -95.598 Base-Backbone interact. energy: -0.149 local terms energy: -99.312102 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -27.562 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: 271 Temperature: 1.028571 Total energy: -301.412458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.412458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.506887 (E_RNA) where: Base-Base interactions energy: -219.274 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.454 local terms energy: -81.779713 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -17.980 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: 2 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -278.897472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.990547 (E_RNA) where: Base-Base interactions energy: -194.965 where: short stacking energy: -71.393 Base-Backbone interact. energy: 2.293 local terms energy: -86.318381 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -13.190 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: 271 Temperature: 1.157143 Total energy: -271.336626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.336626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.463567 (E_RNA) where: Base-Base interactions energy: -191.191 where: short stacking energy: -71.686 Base-Backbone interact. energy: 0.786 local terms energy: -81.059114 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -252.524498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.524498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.362048 (E_RNA) where: Base-Base interactions energy: -177.188 where: short stacking energy: -68.211 Base-Backbone interact. energy: -0.375 local terms energy: -75.799275 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -224.434372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.434372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.560517 (E_RNA) where: Base-Base interactions energy: -139.705 where: short stacking energy: -58.595 Base-Backbone interact. energy: -1.218 local terms energy: -89.637477 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 6.126 (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: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -192.880064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.880064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.415076 (E_RNA) where: Base-Base interactions energy: -147.500 where: short stacking energy: -55.870 Base-Backbone interact. energy: -0.494 local terms energy: -52.420819 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -346.763184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.763184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.862781 (E_RNA) where: Base-Base interactions energy: -246.526 where: short stacking energy: -99.089 Base-Backbone interact. energy: -0.404 local terms energy: -99.932319 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -24.818 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: 272 Temperature: 0.964286 Total energy: -337.203689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.203689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.300973 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -94.788 Base-Backbone interact. energy: -0.451 local terms energy: -103.018649 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -28.053 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: 1 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -304.131996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.131996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.252434 (E_RNA) where: Base-Base interactions energy: -217.226 where: short stacking energy: -72.386 Base-Backbone interact. energy: -0.261 local terms energy: -86.765820 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -18.004 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: 2 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -288.343983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.343983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.384988 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -88.231 Base-Backbone interact. energy: 2.678 local terms energy: -82.357537 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -278.646537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.816646 (E_RNA) where: Base-Base interactions energy: -197.324 where: short stacking energy: -80.840 Base-Backbone interact. energy: -1.333 local terms energy: -80.159340 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -251.860061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.860061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.141709 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -62.672 Base-Backbone interact. energy: 0.346 local terms energy: -82.398158 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -221.159840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.159840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.959787 (E_RNA) where: Base-Base interactions energy: -151.709 where: short stacking energy: -57.256 Base-Backbone interact. energy: -1.016 local terms energy: -75.234973 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -213.585804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.585804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.670391 (E_RNA) where: Base-Base interactions energy: -141.092 where: short stacking energy: -46.690 Base-Backbone interact. energy: -1.001 local terms energy: -74.576685 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -347.335822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.335822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.377002 (E_RNA) where: Base-Base interactions energy: -250.948 where: short stacking energy: -98.109 Base-Backbone interact. energy: -0.432 local terms energy: -95.997501 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -24.497 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: 273 Temperature: 0.964286 Total energy: -328.651211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.651211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.673901 (E_RNA) where: Base-Base interactions energy: -233.461 where: short stacking energy: -94.782 Base-Backbone interact. energy: -0.218 local terms energy: -94.995165 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -323.426894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.426894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.497382 (E_RNA) where: Base-Base interactions energy: -228.680 where: short stacking energy: -88.945 Base-Backbone interact. energy: -0.267 local terms energy: -94.551020 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -24.095 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: 2 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -282.532525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.532525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.579683 (E_RNA) where: Base-Base interactions energy: -201.950 where: short stacking energy: -74.932 Base-Backbone interact. energy: 0.508 local terms energy: -81.137967 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -14.769 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: 273 Temperature: 1.157143 Total energy: -267.251371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.251371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.251371 (E_RNA) where: Base-Base interactions energy: -196.074 where: short stacking energy: -68.420 Base-Backbone interact. energy: 2.017 local terms energy: -73.193417 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -13.534 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -264.733412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.733412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.056518 (E_RNA) where: Base-Base interactions energy: -183.969 where: short stacking energy: -71.400 Base-Backbone interact. energy: 0.523 local terms energy: -81.610296 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -14.125 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: 3 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -215.872129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.872129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.567651 (E_RNA) where: Base-Base interactions energy: -151.329 where: short stacking energy: -59.721 Base-Backbone interact. energy: 0.140 local terms energy: -73.378784 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -194.088765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.088765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.459073 (E_RNA) where: Base-Base interactions energy: -136.426 where: short stacking energy: -50.750 Base-Backbone interact. energy: -0.616 local terms energy: -62.417781 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 5.370 (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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -340.351573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.351573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.486589 (E_RNA) where: Base-Base interactions energy: -243.705 where: short stacking energy: -94.203 Base-Backbone interact. energy: -0.441 local terms energy: -96.340485 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -334.049202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.049202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.138199 (E_RNA) where: Base-Base interactions energy: -244.022 where: short stacking energy: -95.705 Base-Backbone interact. energy: -1.358 local terms energy: -88.757835 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -308.186401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.186401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.740596 (E_RNA) where: Base-Base interactions energy: -221.025 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.266 local terms energy: -87.448772 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -284.078063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.078063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.335816 (E_RNA) where: Base-Base interactions energy: -201.522 where: short stacking energy: -73.611 Base-Backbone interact. energy: 0.068 local terms energy: -82.881743 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -12.426 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: 4 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -271.148094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.148094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.573767 (E_RNA) where: Base-Base interactions energy: -197.014 where: short stacking energy: -70.349 Base-Backbone interact. energy: -0.202 local terms energy: -74.357861 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -12.060 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: 7 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -266.206465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.206465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.535710 (E_RNA) where: Base-Base interactions energy: -192.871 where: short stacking energy: -68.892 Base-Backbone interact. energy: 0.325 local terms energy: -73.988941 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -14.747 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: 3 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -207.335825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.335825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.234190 (E_RNA) where: Base-Base interactions energy: -150.471 where: short stacking energy: -56.102 Base-Backbone interact. energy: -0.223 local terms energy: -65.540396 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 8.898 (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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -180.370931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.370931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.888031 (E_RNA) where: Base-Base interactions energy: -131.570 where: short stacking energy: -49.116 Base-Backbone interact. energy: -0.982 local terms energy: -53.336226 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -9.205 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -2.321 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -333.524169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.524169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.568728 (E_RNA) where: Base-Base interactions energy: -236.593 where: short stacking energy: -100.245 Base-Backbone interact. energy: -0.082 local terms energy: -96.893134 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -335.876848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.876848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.908313 (E_RNA) where: Base-Base interactions energy: -243.920 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.532 local terms energy: -91.455649 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -24.439 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: 275 Temperature: 1.028571 Total energy: -308.245975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.245975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.309519 (E_RNA) where: Base-Base interactions energy: -215.928 where: short stacking energy: -82.749 Base-Backbone interact. energy: -0.419 local terms energy: -91.962034 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -20.414 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: 2 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -291.227219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.227219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.613758 (E_RNA) where: Base-Base interactions energy: -207.498 where: short stacking energy: -74.205 Base-Backbone interact. energy: 0.500 local terms energy: -84.614960 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -17.521 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: 4 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -269.381796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.381796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.703840 (E_RNA) where: Base-Base interactions energy: -194.310 where: short stacking energy: -73.521 Base-Backbone interact. energy: -0.015 local terms energy: -75.379247 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -259.828351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.828351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.571552 (E_RNA) where: Base-Base interactions energy: -176.283 where: short stacking energy: -72.287 Base-Backbone interact. energy: -1.754 local terms energy: -82.534416 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -261.808978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.808978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.873029 (E_RNA) where: Base-Base interactions energy: -193.960 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.759 local terms energy: -67.154096 where: bonds (distance) C4'-P energy: -4.684 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -204.072565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.072565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.700908 (E_RNA) where: Base-Base interactions energy: -139.705 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.580 local terms energy: -65.415598 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -332.560944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.560944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.722768 (E_RNA) where: Base-Base interactions energy: -237.365 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.608 local terms energy: -94.749992 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -328.122760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.122760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.248368 (E_RNA) where: Base-Base interactions energy: -235.046 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.181 local terms energy: -93.020844 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -25.185 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: 1 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -309.004040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.004040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.133785 (E_RNA) where: Base-Base interactions energy: -219.563 where: short stacking energy: -85.776 Base-Backbone interact. energy: -1.633 local terms energy: -87.937540 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -20.660 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: 2 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -289.215228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.215228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.215228 (E_RNA) where: Base-Base interactions energy: -199.070 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.202 local terms energy: -89.943277 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -258.275995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.275995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.633198 (E_RNA) where: Base-Base interactions energy: -180.995 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.347 local terms energy: -77.291922 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -277.739463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.739463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.917059 (E_RNA) where: Base-Base interactions energy: -199.433 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.640 local terms energy: -77.843394 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -265.291917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.291917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.336569 (E_RNA) where: Base-Base interactions energy: -184.028 where: short stacking energy: -69.695 Base-Backbone interact. energy: 0.642 local terms energy: -81.951394 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -204.123376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.123376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.672727 (E_RNA) where: Base-Base interactions energy: -147.800 where: short stacking energy: -57.494 Base-Backbone interact. energy: -0.471 local terms energy: -56.402258 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -5.949 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -343.172556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.172556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.445091 (E_RNA) where: Base-Base interactions energy: -244.540 where: short stacking energy: -98.401 Base-Backbone interact. energy: -0.205 local terms energy: -98.700428 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -25.936 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -315.515544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.515544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.680925 (E_RNA) where: Base-Base interactions energy: -220.183 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.503 local terms energy: -94.995200 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -316.892024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.095363 (E_RNA) where: Base-Base interactions energy: -226.574 where: short stacking energy: -86.766 Base-Backbone interact. energy: -0.105 local terms energy: -90.416509 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -291.891845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.891845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.003800 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -78.202 Base-Backbone interact. energy: -0.567 local terms energy: -87.452988 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -238.010605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.010605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.958426 (E_RNA) where: Base-Base interactions energy: -163.345 where: short stacking energy: -66.784 Base-Backbone interact. energy: -0.409 local terms energy: -75.205110 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -265.883928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.883928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.019445 (E_RNA) where: Base-Base interactions energy: -193.174 where: short stacking energy: -68.756 Base-Backbone interact. energy: -0.038 local terms energy: -72.807283 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -267.553001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.553001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.870145 (E_RNA) where: Base-Base interactions energy: -195.503 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.816 local terms energy: -71.551280 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -9.803 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: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -224.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.022604 (E_RNA) where: Base-Base interactions energy: -153.670 where: short stacking energy: -50.719 Base-Backbone interact. energy: -0.416 local terms energy: -70.937106 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -9.990 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -341.962916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.962916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.038997 (E_RNA) where: Base-Base interactions energy: -239.980 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.866 local terms energy: -101.193028 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -25.390 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: 1 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -322.196695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.196695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.287600 (E_RNA) where: Base-Base interactions energy: -226.445 where: short stacking energy: -97.931 Base-Backbone interact. energy: -1.287 local terms energy: -94.556077 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -328.355768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.355768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.470839 (E_RNA) where: Base-Base interactions energy: -229.827 where: short stacking energy: -96.985 Base-Backbone interact. energy: -0.444 local terms energy: -98.199309 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -25.715 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: 2 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -276.573369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.573369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.711576 (E_RNA) where: Base-Base interactions energy: -195.570 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.022 local terms energy: -81.120049 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -22.815 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: 7 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -271.498441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.498441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.530230 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.202 local terms energy: -74.693494 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -11.831 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: 278 Temperature: 1.221429 Total energy: -242.610832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.610832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.798967 (E_RNA) where: Base-Base interactions energy: -160.994 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.260 local terms energy: -82.545596 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -16.731 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: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -252.830213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.830213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.353218 (E_RNA) where: Base-Base interactions energy: -186.529 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.436 local terms energy: -66.388083 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -12.949 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: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -186.875336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.875336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.928149 (E_RNA) where: Base-Base interactions energy: -135.108 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.263 local terms energy: -56.556664 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 5.053 (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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -344.017536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.017536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.137863 (E_RNA) where: Base-Base interactions energy: -259.057 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.091 local terms energy: -84.989768 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -22.118 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: 279 Temperature: 0.964286 Total energy: -328.474519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.474519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.566833 (E_RNA) where: Base-Base interactions energy: -229.247 where: short stacking energy: -90.115 Base-Backbone interact. energy: -1.318 local terms energy: -98.002200 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -27.454 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: 1 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -314.123544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.123544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.232890 (E_RNA) where: Base-Base interactions energy: -226.723 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.345 local terms energy: -87.164789 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -287.583407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.583407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.694697 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -70.525 Base-Backbone interact. energy: -0.833 local terms energy: -88.651468 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -15.009 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: 2 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -281.643084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.643084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.696118 (E_RNA) where: Base-Base interactions energy: -197.397 where: short stacking energy: -77.930 Base-Backbone interact. energy: 2.769 local terms energy: -87.068223 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -19.019 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: 4 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -271.676898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.676898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.197376 (E_RNA) where: Base-Base interactions energy: -186.500 where: short stacking energy: -82.187 Base-Backbone interact. energy: -0.914 local terms energy: -84.782883 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -10.367 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -233.014893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.014893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.624032 (E_RNA) where: Base-Base interactions energy: -157.060 where: short stacking energy: -56.479 Base-Backbone interact. energy: 0.434 local terms energy: -78.997657 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -213.137885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.137885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.972453 (E_RNA) where: Base-Base interactions energy: -147.633 where: short stacking energy: -64.081 Base-Backbone interact. energy: 0.947 local terms energy: -68.286487 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -338.422965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.422965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.548244 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -93.732 Base-Backbone interact. energy: 1.117 local terms energy: -104.691142 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -339.296016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.296016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.611173 (E_RNA) where: Base-Base interactions energy: -249.461 where: short stacking energy: -94.274 Base-Backbone interact. energy: 1.510 local terms energy: -91.659848 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -307.776190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.776190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.891021 (E_RNA) where: Base-Base interactions energy: -216.513 where: short stacking energy: -80.993 Base-Backbone interact. energy: -1.090 local terms energy: -90.288144 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -270.677314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.677314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.814475 (E_RNA) where: Base-Base interactions energy: -203.677 where: short stacking energy: -76.133 Base-Backbone interact. energy: 0.978 local terms energy: -68.115227 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -12.126 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: 4 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -265.070479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.070479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.266106 (E_RNA) where: Base-Base interactions energy: -190.716 where: short stacking energy: -77.516 Base-Backbone interact. energy: 1.964 local terms energy: -76.514137 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -16.499 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: 280 Temperature: 1.221429 Total energy: -275.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.906025 (E_RNA) where: Base-Base interactions energy: -194.700 where: short stacking energy: -72.248 Base-Backbone interact. energy: 0.270 local terms energy: -81.475984 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -16.702 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: 280 Temperature: 1.285714 Total energy: -212.423841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.423841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.504178 (E_RNA) where: Base-Base interactions energy: -143.115 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.059 local terms energy: -71.329481 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -195.235438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.235438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.428395 (E_RNA) where: Base-Base interactions energy: -128.816 where: short stacking energy: -57.494 Base-Backbone interact. energy: 0.465 local terms energy: -74.077076 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -340.676534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.676534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.704597 (E_RNA) where: Base-Base interactions energy: -243.871 where: short stacking energy: -100.901 Base-Backbone interact. energy: -1.532 local terms energy: -95.300806 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -24.996 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: 5 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -335.595337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.595337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.885213 (E_RNA) where: Base-Base interactions energy: -243.997 where: short stacking energy: -97.677 Base-Backbone interact. energy: 1.854 local terms energy: -93.741751 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -313.974314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.974314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.147069 (E_RNA) where: Base-Base interactions energy: -224.697 where: short stacking energy: -86.196 Base-Backbone interact. energy: -0.834 local terms energy: -88.616028 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -269.070646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.070646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.187158 (E_RNA) where: Base-Base interactions energy: -193.329 where: short stacking energy: -71.740 Base-Backbone interact. energy: 0.769 local terms energy: -76.626954 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -11.335 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: 7 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -270.429670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.429670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.772284 (E_RNA) where: Base-Base interactions energy: -197.048 where: short stacking energy: -74.561 Base-Backbone interact. energy: 1.001 local terms energy: -74.725339 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -265.790731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.790731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.042323 (E_RNA) where: Base-Base interactions energy: -192.393 where: short stacking energy: -73.669 Base-Backbone interact. energy: 0.220 local terms energy: -73.868863 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -16.497 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: -233.723916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.723916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.447756 (E_RNA) where: Base-Base interactions energy: -159.184 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.242 local terms energy: -78.021883 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -179.991687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.991687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.390656 (E_RNA) where: Base-Base interactions energy: -127.831 where: short stacking energy: -48.090 Base-Backbone interact. energy: 1.986 local terms energy: -62.546014 where: bonds (distance) C4'-P energy: -7.830 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 8.399 (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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -334.762610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.762610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.835479 (E_RNA) where: Base-Base interactions energy: -240.607 where: short stacking energy: -92.304 Base-Backbone interact. energy: 4.883 local terms energy: -99.110956 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -24.720 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: 282 Temperature: 0.964286 Total energy: -333.195424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.195424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.340477 (E_RNA) where: Base-Base interactions energy: -234.077 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.395 local terms energy: -98.868544 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -26.247 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: 282 Temperature: 1.028571 Total energy: -313.320897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.373450 (E_RNA) where: Base-Base interactions energy: -226.196 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.368 local terms energy: -86.810094 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -284.553068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.553068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.855522 (E_RNA) where: Base-Base interactions energy: -204.743 where: short stacking energy: -80.215 Base-Backbone interact. energy: 1.079 local terms energy: -81.191281 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -276.555348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.555348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.622148 (E_RNA) where: Base-Base interactions energy: -193.077 where: short stacking energy: -72.091 Base-Backbone interact. energy: 0.499 local terms energy: -84.044415 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -268.748124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.748124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.834831 (E_RNA) where: Base-Base interactions energy: -198.685 where: short stacking energy: -75.941 Base-Backbone interact. energy: 1.554 local terms energy: -71.703763 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -203.914632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.914632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.154780 (E_RNA) where: Base-Base interactions energy: -134.426 where: short stacking energy: -53.370 Base-Backbone interact. energy: -0.366 local terms energy: -72.362082 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -186.190738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.190738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.437147 (E_RNA) where: Base-Base interactions energy: -125.640 where: short stacking energy: -48.620 Base-Backbone interact. energy: -1.450 local terms energy: -63.347804 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -336.233020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.233020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.578205 (E_RNA) where: Base-Base interactions energy: -242.513 where: short stacking energy: -91.638 Base-Backbone interact. energy: -0.368 local terms energy: -93.697479 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -321.068230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.068230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.140799 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -92.183 Base-Backbone interact. energy: -0.651 local terms energy: -96.380968 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -27.580 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: 1 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -316.186411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.186411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.354103 (E_RNA) where: Base-Base interactions energy: -227.165 where: short stacking energy: -87.234 Base-Backbone interact. energy: 0.590 local terms energy: -89.778743 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -20.634 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: 4 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -296.835214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.835214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.960382 (E_RNA) where: Base-Base interactions energy: -209.756 where: short stacking energy: -94.761 Base-Backbone interact. energy: 0.689 local terms energy: -87.893648 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -23.551 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: 7 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -267.842700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.842700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.999607 (E_RNA) where: Base-Base interactions energy: -191.541 where: short stacking energy: -63.296 Base-Backbone interact. energy: -0.372 local terms energy: -76.086584 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -278.867926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.867926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.534060 (E_RNA) where: Base-Base interactions energy: -192.130 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.443 local terms energy: -86.961812 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -16.034 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -202.873246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.873246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.831818 (E_RNA) where: Base-Base interactions energy: -123.701 where: short stacking energy: -50.771 Base-Backbone interact. energy: -0.046 local terms energy: -81.084964 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -195.269093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.269093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.281436 (E_RNA) where: Base-Base interactions energy: -144.143 where: short stacking energy: -56.646 Base-Backbone interact. energy: -0.600 local terms energy: -54.538960 where: bonds (distance) C4'-P energy: -8.626 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -346.263961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.263961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.408858 (E_RNA) where: Base-Base interactions energy: -259.065 where: short stacking energy: -95.464 Base-Backbone interact. energy: 0.377 local terms energy: -87.720776 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -338.227626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.227626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.380092 (E_RNA) where: Base-Base interactions energy: -240.594 where: short stacking energy: -92.826 Base-Backbone interact. energy: -1.209 local terms energy: -96.577053 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -23.703 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: 284 Temperature: 1.028571 Total energy: -291.423476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.423476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.601754 (E_RNA) where: Base-Base interactions energy: -199.356 where: short stacking energy: -74.011 Base-Backbone interact. energy: -0.313 local terms energy: -91.932812 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -18.238 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: 1 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -311.891078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.891078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.139383 (E_RNA) where: Base-Base interactions energy: -223.842 where: short stacking energy: -85.641 Base-Backbone interact. energy: 0.490 local terms energy: -88.787341 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -277.210240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.210240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.331873 (E_RNA) where: Base-Base interactions energy: -204.369 where: short stacking energy: -82.446 Base-Backbone interact. energy: 1.373 local terms energy: -74.335839 where: bonds (distance) C4'-P energy: -7.691 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -286.666595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.666595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.894247 (E_RNA) where: Base-Base interactions energy: -211.880 where: short stacking energy: -85.165 Base-Backbone interact. energy: 1.182 local terms energy: -76.196097 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -202.323813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.323813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.820103 (E_RNA) where: Base-Base interactions energy: -129.400 where: short stacking energy: -44.041 Base-Backbone interact. energy: -0.612 local terms energy: -73.808477 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -196.905641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.905641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.838288 (E_RNA) where: Base-Base interactions energy: -151.469 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.370 local terms energy: -46.999416 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -1.692 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 1.933 (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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -348.620225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.620225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.683808 (E_RNA) where: Base-Base interactions energy: -251.647 where: short stacking energy: -98.032 Base-Backbone interact. energy: -0.395 local terms energy: -96.641573 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -23.134 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: 4 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -300.453289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.453289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.622137 (E_RNA) where: Base-Base interactions energy: -200.611 where: short stacking energy: -86.700 Base-Backbone interact. energy: -0.445 local terms energy: -99.566554 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -327.771261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.771261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.201395 (E_RNA) where: Base-Base interactions energy: -236.810 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.641 local terms energy: -90.750018 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -290.450517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.450517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.665815 (E_RNA) where: Base-Base interactions energy: -204.273 where: short stacking energy: -78.963 Base-Backbone interact. energy: 0.418 local terms energy: -86.810640 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -15.331 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: 1 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -295.761929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.761929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.050645 (E_RNA) where: Base-Base interactions energy: -209.909 where: short stacking energy: -85.523 Base-Backbone interact. energy: 0.163 local terms energy: -86.305050 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -22.028 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: 7 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -275.966887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.966887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.209541 (E_RNA) where: Base-Base interactions energy: -205.226 where: short stacking energy: -79.666 Base-Backbone interact. energy: 1.243 local terms energy: -72.226399 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -221.880651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.880651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.160507 (E_RNA) where: Base-Base interactions energy: -153.769 where: short stacking energy: -66.256 Base-Backbone interact. energy: 1.880 local terms energy: -72.271320 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 2.280 (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: 285 Temperature: 1.350000 Total energy: -188.575296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.575296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.598840 (E_RNA) where: Base-Base interactions energy: -121.195 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.307 local terms energy: -72.097262 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -337.865349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.865349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.886020 (E_RNA) where: Base-Base interactions energy: -244.037 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.427 local terms energy: -93.422561 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -22.978 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: 286 Temperature: 0.964286 Total energy: -306.235836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.235836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.318416 (E_RNA) where: Base-Base interactions energy: -212.626 where: short stacking energy: -90.128 Base-Backbone interact. energy: -0.567 local terms energy: -93.124945 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -318.396744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.396744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.816795 (E_RNA) where: Base-Base interactions energy: -226.200 where: short stacking energy: -87.908 Base-Backbone interact. energy: 0.434 local terms energy: -93.050046 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -280.454238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.454238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.458774 (E_RNA) where: Base-Base interactions energy: -190.790 where: short stacking energy: -72.628 Base-Backbone interact. energy: 1.166 local terms energy: -90.834376 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -20.218 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: 7 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -283.319140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.319140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.516777 (E_RNA) where: Base-Base interactions energy: -203.946 where: short stacking energy: -76.730 Base-Backbone interact. energy: -1.169 local terms energy: -78.401868 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -17.319 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: 1 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -296.707811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.707811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.792412 (E_RNA) where: Base-Base interactions energy: -207.892 where: short stacking energy: -77.771 Base-Backbone interact. energy: 0.143 local terms energy: -89.043046 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -183.300335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.300335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.306588 (E_RNA) where: Base-Base interactions energy: -122.184 where: short stacking energy: -49.394 Base-Backbone interact. energy: 0.260 local terms energy: -63.382560 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -3.116 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 2.006 (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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -226.735718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.735718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.535539 (E_RNA) where: Base-Base interactions energy: -158.567 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.333 local terms energy: -68.634803 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -336.869005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.869005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.091950 (E_RNA) where: Base-Base interactions energy: -247.401 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.327 local terms energy: -89.363999 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -326.210639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.210639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.483833 (E_RNA) where: Base-Base interactions energy: -228.995 where: short stacking energy: -95.015 Base-Backbone interact. energy: -0.426 local terms energy: -97.063697 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -294.226115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.226115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.667556 (E_RNA) where: Base-Base interactions energy: -204.543 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.326 local terms energy: -89.798638 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -17.035 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: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -282.516060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.516060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.552088 (E_RNA) where: Base-Base interactions energy: -195.075 where: short stacking energy: -74.568 Base-Backbone interact. energy: 1.943 local terms energy: -89.420589 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -15.661 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: 2 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -276.153820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.153820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.189571 (E_RNA) where: Base-Base interactions energy: -189.571 where: short stacking energy: -66.197 Base-Backbone interact. energy: 0.137 local terms energy: -86.755766 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -282.781434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.781434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.010521 (E_RNA) where: Base-Base interactions energy: -198.501 where: short stacking energy: -83.211 Base-Backbone interact. energy: -0.131 local terms energy: -84.379202 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -23.470 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -196.924314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.924314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.739715 (E_RNA) where: Base-Base interactions energy: -139.872 where: short stacking energy: -52.380 Base-Backbone interact. energy: 1.744 local terms energy: -64.611765 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. 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: -222.832577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.832577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.670124 (E_RNA) where: Base-Base interactions energy: -155.821 where: short stacking energy: -64.680 Base-Backbone interact. energy: -0.161 local terms energy: -67.688398 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -331.792975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.792975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.808155 (E_RNA) where: Base-Base interactions energy: -243.259 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.639 local terms energy: -87.910280 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -327.337300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.337300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.400229 (E_RNA) where: Base-Base interactions energy: -231.005 where: short stacking energy: -98.076 Base-Backbone interact. energy: -0.940 local terms energy: -95.455493 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -24.801 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: 7 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -283.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.043897 (E_RNA) where: Base-Base interactions energy: -208.822 where: short stacking energy: -79.792 Base-Backbone interact. energy: 2.936 local terms energy: -78.158527 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -288.379551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.379551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.514799 (E_RNA) where: Base-Base interactions energy: -202.946 where: short stacking energy: -83.325 Base-Backbone interact. energy: 1.479 local terms energy: -87.048280 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -18.057 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: 2 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -280.755152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.755152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.017796 (E_RNA) where: Base-Base interactions energy: -199.547 where: short stacking energy: -81.771 Base-Backbone interact. energy: 0.370 local terms energy: -81.840305 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -298.447787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.447787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680824 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -79.582 Base-Backbone interact. energy: -0.604 local terms energy: -88.796975 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -19.688 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: 3 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -215.636169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.636169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.474323 (E_RNA) where: Base-Base interactions energy: -150.075 where: short stacking energy: -64.902 Base-Backbone interact. energy: -0.100 local terms energy: -66.299500 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -1.276 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -185.833962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.833962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.612933 (E_RNA) where: Base-Base interactions energy: -123.041 where: short stacking energy: -49.794 Base-Backbone interact. energy: -0.859 local terms energy: -68.713189 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -335.745117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.745117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.769905 (E_RNA) where: Base-Base interactions energy: -244.937 where: short stacking energy: -94.600 Base-Backbone interact. energy: -0.140 local terms energy: -90.693319 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -19.176 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: 289 Temperature: 0.964286 Total energy: -300.973731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.973731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.064945 (E_RNA) where: Base-Base interactions energy: -213.679 where: short stacking energy: -85.544 Base-Backbone interact. energy: 0.053 local terms energy: -87.438874 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -326.329866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.329866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.436405 (E_RNA) where: Base-Base interactions energy: -240.869 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.638 local terms energy: -84.929092 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -23.473 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: 2 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -282.480483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.480483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.530019 (E_RNA) where: Base-Base interactions energy: -204.625 where: short stacking energy: -80.331 Base-Backbone interact. energy: 0.576 local terms energy: -78.481374 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -270.042397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.042397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.450856 (E_RNA) where: Base-Base interactions energy: -188.872 where: short stacking energy: -65.870 Base-Backbone interact. energy: 0.487 local terms energy: -82.066315 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -281.126208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.126208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.413129 (E_RNA) where: Base-Base interactions energy: -204.780 where: short stacking energy: -76.583 Base-Backbone interact. energy: -0.625 local terms energy: -76.008755 where: bonds (distance) C4'-P energy: -8.934 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -216.720545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.720545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.670363 (E_RNA) where: Base-Base interactions energy: -146.143 where: short stacking energy: -59.614 Base-Backbone interact. energy: -0.344 local terms energy: -76.183476 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -210.372547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.372547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.570074 (E_RNA) where: Base-Base interactions energy: -148.070 where: short stacking energy: -54.794 Base-Backbone interact. energy: -0.495 local terms energy: -66.005009 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 4.198 (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: 290 Temperature: 0.900000 Total energy: -320.158010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.158010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.278997 (E_RNA) where: Base-Base interactions energy: -236.253 where: short stacking energy: -85.655 Base-Backbone interact. energy: -0.855 local terms energy: -83.170968 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -294.644123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.644123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.704557 (E_RNA) where: Base-Base interactions energy: -206.942 where: short stacking energy: -82.695 Base-Backbone interact. energy: 2.077 local terms energy: -89.839255 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -316.248789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.248789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.320930 (E_RNA) where: Base-Base interactions energy: -222.901 where: short stacking energy: -87.571 Base-Backbone interact. energy: -0.648 local terms energy: -92.771100 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -273.511967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.511967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.658759 (E_RNA) where: Base-Base interactions energy: -189.741 where: short stacking energy: -72.071 Base-Backbone interact. energy: 0.099 local terms energy: -84.016496 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -290.654984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.654984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.100151 (E_RNA) where: Base-Base interactions energy: -215.457 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.265 local terms energy: -75.378891 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -19.501 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: 290 Temperature: 1.221429 Total energy: -267.770667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.770667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.107196 (E_RNA) where: Base-Base interactions energy: -186.948 where: short stacking energy: -83.238 Base-Backbone interact. energy: 2.393 local terms energy: -88.551930 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -214.322896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.322896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.459361 (E_RNA) where: Base-Base interactions energy: -141.126 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.396 local terms energy: -74.936889 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -187.460475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.460475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.652903 (E_RNA) where: Base-Base interactions energy: -127.446 where: short stacking energy: -49.523 Base-Backbone interact. energy: -0.334 local terms energy: -64.872475 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -9.243 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 5.192 (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: 291 Temperature: 0.900000 Total energy: -334.141417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.141417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.218570 (E_RNA) where: Base-Base interactions energy: -238.857 where: short stacking energy: -93.034 Base-Backbone interact. energy: -1.019 local terms energy: -94.342657 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -21.242 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: 8 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -320.284896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.284896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.366252 (E_RNA) where: Base-Base interactions energy: -229.679 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.581 local terms energy: -90.106206 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -23.032 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: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -300.010538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.010538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.168478 (E_RNA) where: Base-Base interactions energy: -206.295 where: short stacking energy: -84.124 Base-Backbone interact. energy: 0.314 local terms energy: -94.186827 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -20.360 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: 1 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -308.103328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.103328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.381647 (E_RNA) where: Base-Base interactions energy: -219.485 where: short stacking energy: -89.510 Base-Backbone interact. energy: -0.484 local terms energy: -88.412134 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -23.783 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: 291 Temperature: 1.157143 Total energy: -269.094177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.094177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.236544 (E_RNA) where: Base-Base interactions energy: -192.602 where: short stacking energy: -66.970 Base-Backbone interact. energy: 0.627 local terms energy: -77.261425 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -279.726936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.726936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.180426 (E_RNA) where: Base-Base interactions energy: -198.052 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.535 local terms energy: -81.593224 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -216.862484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.862484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.556543 (E_RNA) where: Base-Base interactions energy: -147.229 where: short stacking energy: -55.417 Base-Backbone interact. energy: -0.573 local terms energy: -72.754651 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 3.694 (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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -207.029944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.029944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.606344 (E_RNA) where: Base-Base interactions energy: -137.981 where: short stacking energy: -64.070 Base-Backbone interact. energy: -0.229 local terms energy: -79.396564 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 10.576 (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: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -322.327897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.472621 (E_RNA) where: Base-Base interactions energy: -230.002 where: short stacking energy: -88.753 Base-Backbone interact. energy: -0.243 local terms energy: -92.226693 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -330.640001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.640001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.662106 (E_RNA) where: Base-Base interactions energy: -238.146 where: short stacking energy: -88.403 Base-Backbone interact. energy: -1.298 local terms energy: -91.218173 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -313.345286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.345286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.584824 (E_RNA) where: Base-Base interactions energy: -222.298 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.161 local terms energy: -91.125739 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -282.958174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.958174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.988761 (E_RNA) where: Base-Base interactions energy: -201.900 where: short stacking energy: -76.807 Base-Backbone interact. energy: 0.317 local terms energy: -81.404853 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -18.003 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: 292 Temperature: 1.157143 Total energy: -272.657406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.657406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.825993 (E_RNA) where: Base-Base interactions energy: -191.470 where: short stacking energy: -81.987 Base-Backbone interact. energy: -0.627 local terms energy: -80.728328 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -262.225268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.225268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.245655 (E_RNA) where: Base-Base interactions energy: -187.144 where: short stacking energy: -65.066 Base-Backbone interact. energy: 0.760 local terms energy: -75.861857 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -17.649 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: 292 Temperature: 1.285714 Total energy: -185.671757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.671757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.481172 (E_RNA) where: Base-Base interactions energy: -128.961 where: short stacking energy: -56.194 Base-Backbone interact. energy: 0.001 local terms energy: -66.521355 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. 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: -199.783813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.783813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.044125 (E_RNA) where: Base-Base interactions energy: -129.129 where: short stacking energy: -47.458 Base-Backbone interact. energy: -0.005 local terms energy: -74.909586 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -5.713 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 4.260 (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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -327.138740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.178339 (E_RNA) where: Base-Base interactions energy: -227.622 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.627 local terms energy: -98.929035 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -311.560577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.560577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.581803 (E_RNA) where: Base-Base interactions energy: -222.882 where: short stacking energy: -91.964 Base-Backbone interact. energy: -0.745 local terms energy: -87.954889 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -22.034 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: 293 Temperature: 1.028571 Total energy: -317.632418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.714660 (E_RNA) where: Base-Base interactions energy: -224.417 where: short stacking energy: -82.597 Base-Backbone interact. energy: -1.284 local terms energy: -92.013488 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -23.775 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: 7 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -275.787201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.787201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.954663 (E_RNA) where: Base-Base interactions energy: -202.410 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.297 local terms energy: -73.247682 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -272.418893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.418893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.643255 (E_RNA) where: Base-Base interactions energy: -194.840 where: short stacking energy: -75.588 Base-Backbone interact. energy: -0.370 local terms energy: -77.433012 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -15.763 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: 293 Temperature: 1.221429 Total energy: -268.843583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.843583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.967043 (E_RNA) where: Base-Base interactions energy: -192.385 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.847 local terms energy: -75.735259 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -206.550403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.550403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.176321 (E_RNA) where: Base-Base interactions energy: -147.187 where: short stacking energy: -53.588 Base-Backbone interact. energy: -0.079 local terms energy: -61.910448 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 2.626 (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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -197.490585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.490585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.686411 (E_RNA) where: Base-Base interactions energy: -134.269 where: short stacking energy: -56.164 Base-Backbone interact. energy: 0.424 local terms energy: -70.841159 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -320.383021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.383021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.383021 (E_RNA) where: Base-Base interactions energy: -226.093 where: short stacking energy: -94.791 Base-Backbone interact. energy: -0.364 local terms energy: -93.926681 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -330.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.484872 (E_RNA) where: Base-Base interactions energy: -233.537 where: short stacking energy: -94.515 Base-Backbone interact. energy: -0.636 local terms energy: -96.311870 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -330.121350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.121350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.135710 (E_RNA) where: Base-Base interactions energy: -240.748 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.355 local terms energy: -89.032748 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -22.222 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: 7 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -284.031830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.031830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.623599 (E_RNA) where: Base-Base interactions energy: -205.101 where: short stacking energy: -73.779 Base-Backbone interact. energy: -0.688 local terms energy: -78.834221 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -289.593859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.593859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.600152 (E_RNA) where: Base-Base interactions energy: -199.552 where: short stacking energy: -81.406 Base-Backbone interact. energy: -0.225 local terms energy: -89.823621 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -266.026260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.026260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.078258 (E_RNA) where: Base-Base interactions energy: -194.800 where: short stacking energy: -66.078 Base-Backbone interact. energy: 0.570 local terms energy: -71.848052 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -207.395692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.395692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.581366 (E_RNA) where: Base-Base interactions energy: -141.814 where: short stacking energy: -59.159 Base-Backbone interact. energy: -0.947 local terms energy: -67.821144 where: bonds (distance) C4'-P energy: -9.624 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -228.535824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.535824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.806203 (E_RNA) where: Base-Base interactions energy: -153.107 where: short stacking energy: -61.425 Base-Backbone interact. energy: 0.366 local terms energy: -79.065096 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 3.270 (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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -317.130289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.130289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.213981 (E_RNA) where: Base-Base interactions energy: -224.813 where: short stacking energy: -91.841 Base-Backbone interact. energy: -0.307 local terms energy: -92.094000 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -21.197 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: 5 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -325.112943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.112943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.243245 (E_RNA) where: Base-Base interactions energy: -240.039 where: short stacking energy: -92.207 Base-Backbone interact. energy: -0.682 local terms energy: -84.522392 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -321.747569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.747569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.906210 (E_RNA) where: Base-Base interactions energy: -237.035 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.351 local terms energy: -84.520777 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -25.195 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: 295 Temperature: 1.092857 Total energy: -283.418980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.418980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.510909 (E_RNA) where: Base-Base interactions energy: -195.127 where: short stacking energy: -76.088 Base-Backbone interact. energy: 2.960 local terms energy: -91.343842 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -286.365346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.365346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.434743 (E_RNA) where: Base-Base interactions energy: -200.015 where: short stacking energy: -80.178 Base-Backbone interact. energy: 0.612 local terms energy: -87.031818 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -19.198 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: 2 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -261.805243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.805243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050971 (E_RNA) where: Base-Base interactions energy: -185.713 where: short stacking energy: -67.313 Base-Backbone interact. energy: 1.784 local terms energy: -78.121270 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -11.022 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: 6 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -202.803392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.803392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.810659 (E_RNA) where: Base-Base interactions energy: -132.725 where: short stacking energy: -42.524 Base-Backbone interact. energy: -0.443 local terms energy: -71.642112 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 2.007 (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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -223.652798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.652798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.170899 (E_RNA) where: Base-Base interactions energy: -164.771 where: short stacking energy: -69.702 Base-Backbone interact. energy: 0.655 local terms energy: -60.054955 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -326.359218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.359218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.485028 (E_RNA) where: Base-Base interactions energy: -235.414 where: short stacking energy: -85.688 Base-Backbone interact. energy: -0.675 local terms energy: -90.396602 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -316.175004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.175004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.316654 (E_RNA) where: Base-Base interactions energy: -223.360 where: short stacking energy: -90.746 Base-Backbone interact. energy: -0.332 local terms energy: -92.625093 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -298.547061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.547061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.841316 (E_RNA) where: Base-Base interactions energy: -209.275 where: short stacking energy: -81.919 Base-Backbone interact. energy: -0.190 local terms energy: -89.376182 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -22.490 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: 7 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -281.070479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.070479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.151392 (E_RNA) where: Base-Base interactions energy: -205.363 where: short stacking energy: -70.874 Base-Backbone interact. energy: 0.146 local terms energy: -75.934353 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -294.199391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.199391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.382073 (E_RNA) where: Base-Base interactions energy: -201.129 where: short stacking energy: -81.790 Base-Backbone interact. energy: 0.974 local terms energy: -94.226601 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -264.326192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.326192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.527407 (E_RNA) where: Base-Base interactions energy: -190.553 where: short stacking energy: -69.207 Base-Backbone interact. energy: 2.182 local terms energy: -76.156676 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -15.882 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: 3 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -246.979629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.979629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.004721 (E_RNA) where: Base-Base interactions energy: -176.717 where: short stacking energy: -68.162 Base-Backbone interact. energy: -0.306 local terms energy: -69.982026 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -193.653890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.653890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.937036 (E_RNA) where: Base-Base interactions energy: -138.322 where: short stacking energy: -50.972 Base-Backbone interact. energy: -0.512 local terms energy: -58.103465 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -329.727353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.727353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.942972 (E_RNA) where: Base-Base interactions energy: -234.419 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.197 local terms energy: -95.327512 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -18.536 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: 297 Temperature: 0.964286 Total energy: -311.242767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.242767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.333251 (E_RNA) where: Base-Base interactions energy: -223.021 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.371 local terms energy: -87.940942 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -318.978596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.978596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.216628 (E_RNA) where: Base-Base interactions energy: -234.942 where: short stacking energy: -93.050 Base-Backbone interact. energy: 0.381 local terms energy: -84.656200 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -22.731 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: 4 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -297.770312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.770312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010587 (E_RNA) where: Base-Base interactions energy: -204.987 where: short stacking energy: -92.849 Base-Backbone interact. energy: -0.234 local terms energy: -92.789311 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -22.218 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: 7 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -282.317377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.317377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.322437 (E_RNA) where: Base-Base interactions energy: -202.902 where: short stacking energy: -67.361 Base-Backbone interact. energy: 0.810 local terms energy: -80.230181 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -253.433876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.433876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.623449 (E_RNA) where: Base-Base interactions energy: -173.367 where: short stacking energy: -62.201 Base-Backbone interact. energy: -0.599 local terms energy: -79.656973 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -268.496366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.496366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.821996 (E_RNA) where: Base-Base interactions energy: -190.188 where: short stacking energy: -66.356 Base-Backbone interact. energy: 0.141 local terms energy: -78.775726 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -196.128093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.128093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.202726 (E_RNA) where: Base-Base interactions energy: -128.884 where: short stacking energy: -48.750 Base-Backbone interact. energy: -0.959 local terms energy: -76.359238 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 10.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -337.588703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.588703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.684847 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -99.922 Base-Backbone interact. energy: -0.272 local terms energy: -93.842184 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -22.621 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: 298 Temperature: 0.964286 Total energy: -317.557608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.557608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.571428 (E_RNA) where: Base-Base interactions energy: -226.893 where: short stacking energy: -92.158 Base-Backbone interact. energy: -0.297 local terms energy: -90.381026 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -25.156 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: 1 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -306.606469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.606469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.643787 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -88.535 Base-Backbone interact. energy: 1.170 local terms energy: -78.674900 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -17.983 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: 298 Temperature: 1.092857 Total energy: -297.149653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.149653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.234949 (E_RNA) where: Base-Base interactions energy: -201.216 where: short stacking energy: -91.042 Base-Backbone interact. energy: 1.933 local terms energy: -97.952626 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -23.837 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: 298 Temperature: 1.157143 Total energy: -283.096380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.096380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.107905 (E_RNA) where: Base-Base interactions energy: -204.655 where: short stacking energy: -81.455 Base-Backbone interact. energy: 0.360 local terms energy: -78.812669 where: bonds (distance) C4'-P energy: -9.542 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -18.579 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: 3 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -255.534239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.991231 (E_RNA) where: Base-Base interactions energy: -178.298 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.560 local terms energy: -77.132916 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -11.315 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: 2 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -256.041305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.041305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.136279 (E_RNA) where: Base-Base interactions energy: -175.636 where: short stacking energy: -60.652 Base-Backbone interact. energy: 1.458 local terms energy: -81.958801 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -205.475142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.475142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.033040 (E_RNA) where: Base-Base interactions energy: -140.076 where: short stacking energy: -54.927 Base-Backbone interact. energy: -0.270 local terms energy: -71.687230 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -338.511698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.511698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.561635 (E_RNA) where: Base-Base interactions energy: -246.844 where: short stacking energy: -96.731 Base-Backbone interact. energy: -0.147 local terms energy: -91.569885 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -20.406 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: 299 Temperature: 0.964286 Total energy: -320.881696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.881696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.988239 (E_RNA) where: Base-Base interactions energy: -232.350 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.291 local terms energy: -88.347263 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -24.811 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: 299 Temperature: 1.028571 Total energy: -313.817529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.817529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.177122 (E_RNA) where: Base-Base interactions energy: -217.628 where: short stacking energy: -86.108 Base-Backbone interact. energy: -0.314 local terms energy: -96.234412 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -18.229 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: 299 Temperature: 1.092857 Total energy: -288.913762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.913762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.082468 (E_RNA) where: Base-Base interactions energy: -200.932 where: short stacking energy: -76.192 Base-Backbone interact. energy: 0.619 local terms energy: -88.769710 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -270.777985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.777985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.591849 (E_RNA) where: Base-Base interactions energy: -190.941 where: short stacking energy: -78.670 Base-Backbone interact. energy: 0.394 local terms energy: -81.045008 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -262.015275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.015275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.015275 (E_RNA) where: Base-Base interactions energy: -189.373 where: short stacking energy: -71.790 Base-Backbone interact. energy: -0.180 local terms energy: -72.461876 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -250.180985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.180985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.205544 (E_RNA) where: Base-Base interactions energy: -182.547 where: short stacking energy: -55.235 Base-Backbone interact. energy: -0.566 local terms energy: -67.092929 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -203.194283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.194283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.869698 (E_RNA) where: Base-Base interactions energy: -152.636 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.643 local terms energy: -58.591214 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -3.179 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -340.236711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.236711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.272679 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -95.021 Base-Backbone interact. energy: 0.217 local terms energy: -93.222249 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -20.958 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: 8 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -318.899611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.899611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.997228 (E_RNA) where: Base-Base interactions energy: -228.283 where: short stacking energy: -86.218 Base-Backbone interact. energy: -0.661 local terms energy: -90.053244 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -283.060442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.060442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.098035 (E_RNA) where: Base-Base interactions energy: -206.379 where: short stacking energy: -78.764 Base-Backbone interact. energy: 0.680 local terms energy: -77.399046 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -300.807428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.807428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.879146 (E_RNA) where: Base-Base interactions energy: -217.174 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.073 local terms energy: -83.631411 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -21.557 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: 2 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -261.616260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.616260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.650969 (E_RNA) where: Base-Base interactions energy: -181.535 where: short stacking energy: -67.070 Base-Backbone interact. energy: -1.079 local terms energy: -79.036806 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -266.786929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.786929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.919055 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -67.433 Base-Backbone interact. energy: 0.223 local terms energy: -73.302773 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -15.134 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: 6 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -207.510533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.510533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.910622 (E_RNA) where: Base-Base interactions energy: -144.523 where: short stacking energy: -60.444 Base-Backbone interact. energy: 1.274 local terms energy: -69.661466 where: bonds (distance) C4'-P energy: -9.773 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. 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: -245.582683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.582683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.986870 (E_RNA) where: Base-Base interactions energy: -173.639 where: short stacking energy: -69.334 Base-Backbone interact. energy: 0.901 local terms energy: -73.248753 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -335.957897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.957897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.136124 (E_RNA) where: Base-Base interactions energy: -243.043 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.009 local terms energy: -93.083712 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -327.976607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.976607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.280474 (E_RNA) where: Base-Base interactions energy: -233.284 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.492 local terms energy: -94.504406 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -297.531079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.531079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.609429 (E_RNA) where: Base-Base interactions energy: -214.736 where: short stacking energy: -80.539 Base-Backbone interact. energy: 0.739 local terms energy: -83.612602 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -279.070609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.070609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.074468 (E_RNA) where: Base-Base interactions energy: -193.621 where: short stacking energy: -72.112 Base-Backbone interact. energy: -0.352 local terms energy: -85.102307 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -18.121 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: 1 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -293.969471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.969471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.011477 (E_RNA) where: Base-Base interactions energy: -208.184 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.261 local terms energy: -85.566671 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -247.498494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.498494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.266335 (E_RNA) where: Base-Base interactions energy: -166.932 where: short stacking energy: -60.698 Base-Backbone interact. energy: -0.577 local terms energy: -80.757994 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -216.342271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.342271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.348627 (E_RNA) where: Base-Base interactions energy: -152.740 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.121 local terms energy: -70.487508 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 7.006 (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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -235.311666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.311666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.522999 (E_RNA) where: Base-Base interactions energy: -161.771 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.173 local terms energy: -73.578166 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -13.919 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: 302 Temperature: 0.900000 Total energy: -335.860441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.860441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.889571 (E_RNA) where: Base-Base interactions energy: -240.979 where: short stacking energy: -92.522 Base-Backbone interact. energy: 0.078 local terms energy: -94.989301 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -23.931 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: 302 Temperature: 0.964286 Total energy: -329.255555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.255555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.359678 (E_RNA) where: Base-Base interactions energy: -227.649 where: short stacking energy: -90.705 Base-Backbone interact. energy: -1.033 local terms energy: -100.677771 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -291.116428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.116428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.684138 (E_RNA) where: Base-Base interactions energy: -210.034 where: short stacking energy: -76.528 Base-Backbone interact. energy: 1.655 local terms energy: -83.304849 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -279.517764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.517764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.553765 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -74.867 Base-Backbone interact. energy: 0.269 local terms energy: -81.584089 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -19.577 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: 1 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -303.804029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.804029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.964293 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -92.001 Base-Backbone interact. energy: -0.167 local terms energy: -76.047437 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -253.742725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.742725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.322172 (E_RNA) where: Base-Base interactions energy: -178.655 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.066 local terms energy: -75.600870 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -16.668 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -252.085136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.085136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.491564 (E_RNA) where: Base-Base interactions energy: -182.945 where: short stacking energy: -69.459 Base-Backbone interact. energy: 0.594 local terms energy: -70.140156 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -10.010 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -195.824067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.824067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.269180 (E_RNA) where: Base-Base interactions energy: -137.859 where: short stacking energy: -50.218 Base-Backbone interact. energy: 2.302 local terms energy: -65.711820 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -342.865126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.865126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.893874 (E_RNA) where: Base-Base interactions energy: -256.786 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.020 local terms energy: -86.087642 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -23.238 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: 303 Temperature: 0.964286 Total energy: -322.774872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.774872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.785085 (E_RNA) where: Base-Base interactions energy: -223.242 where: short stacking energy: -84.440 Base-Backbone interact. energy: -1.403 local terms energy: -98.140422 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -275.326404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.326404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.398968 (E_RNA) where: Base-Base interactions energy: -198.843 where: short stacking energy: -77.598 Base-Backbone interact. energy: 3.258 local terms energy: -79.814556 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -14.455 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: 1 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -302.311650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.311650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.548735 (E_RNA) where: Base-Base interactions energy: -225.673 where: short stacking energy: -92.682 Base-Backbone interact. energy: 0.146 local terms energy: -77.022314 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -276.183823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.183823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.211895 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -74.966 Base-Backbone interact. energy: -0.597 local terms energy: -69.711751 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -14.283 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: 3 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -267.552866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.552866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.768178 (E_RNA) where: Base-Base interactions energy: -196.569 where: short stacking energy: -80.492 Base-Backbone interact. energy: -0.375 local terms energy: -70.824081 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -14.652 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: 4 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -246.063668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.063668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.825320 (E_RNA) where: Base-Base interactions energy: -176.565 where: short stacking energy: -70.913 Base-Backbone interact. energy: -0.256 local terms energy: -74.003864 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -190.258592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.258592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.782459 (E_RNA) where: Base-Base interactions energy: -128.056 where: short stacking energy: -40.346 Base-Backbone interact. energy: -0.647 local terms energy: -62.078865 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -5.123 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -341.918500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.918500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.923035 (E_RNA) where: Base-Base interactions energy: -251.057 where: short stacking energy: -98.737 Base-Backbone interact. energy: -0.349 local terms energy: -90.517273 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -22.644 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: 304 Temperature: 0.964286 Total energy: -328.667873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.667873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.725221 (E_RNA) where: Base-Base interactions energy: -227.805 where: short stacking energy: -90.858 Base-Backbone interact. energy: -0.684 local terms energy: -100.236778 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -319.617897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.617897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.850776 (E_RNA) where: Base-Base interactions energy: -225.787 where: short stacking energy: -92.958 Base-Backbone interact. energy: -0.470 local terms energy: -93.593690 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -266.819833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.819833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.905239 (E_RNA) where: Base-Base interactions energy: -186.882 where: short stacking energy: -66.595 Base-Backbone interact. energy: 1.365 local terms energy: -81.388225 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -273.622506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.622506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.837517 (E_RNA) where: Base-Base interactions energy: -189.775 where: short stacking energy: -70.110 Base-Backbone interact. energy: -1.554 local terms energy: -82.508681 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -12.682 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: 304 Temperature: 1.221429 Total energy: -277.825296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.825296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.984290 (E_RNA) where: Base-Base interactions energy: -198.107 where: short stacking energy: -79.720 Base-Backbone interact. energy: 3.484 local terms energy: -83.361085 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -21.763 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: 304 Temperature: 1.285714 Total energy: -241.999492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.999492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.377633 (E_RNA) where: Base-Base interactions energy: -179.334 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.166 local terms energy: -62.877411 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -168.932391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.932391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.202537 (E_RNA) where: Base-Base interactions energy: -115.453 where: short stacking energy: -45.941 Base-Backbone interact. energy: -0.532 local terms energy: -59.217332 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 6.270 (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: 305 Temperature: 0.900000 Total energy: -340.003474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.003474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.146015 (E_RNA) where: Base-Base interactions energy: -251.506 where: short stacking energy: -97.829 Base-Backbone interact. energy: -0.260 local terms energy: -88.380372 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -328.516651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.516651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.643982 (E_RNA) where: Base-Base interactions energy: -233.646 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.270 local terms energy: -94.728052 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -307.908364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.908364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.084401 (E_RNA) where: Base-Base interactions energy: -220.628 where: short stacking energy: -87.096 Base-Backbone interact. energy: -0.475 local terms energy: -86.980695 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -280.026734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.026734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.172215 (E_RNA) where: Base-Base interactions energy: -205.302 where: short stacking energy: -79.018 Base-Backbone interact. energy: 0.115 local terms energy: -74.984927 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -269.940430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.940430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.421627 (E_RNA) where: Base-Base interactions energy: -193.819 where: short stacking energy: -78.718 Base-Backbone interact. energy: 0.642 local terms energy: -77.244540 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -14.320 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: 4 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -262.136753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.136753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.267878 (E_RNA) where: Base-Base interactions energy: -185.452 where: short stacking energy: -63.588 Base-Backbone interact. energy: -0.278 local terms energy: -76.537858 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -15.446 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: 305 Temperature: 1.285714 Total energy: -255.833868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.833868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.209304 (E_RNA) where: Base-Base interactions energy: -181.283 where: short stacking energy: -67.919 Base-Backbone interact. energy: 1.571 local terms energy: -76.497208 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -183.369682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.369682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.277274 (E_RNA) where: Base-Base interactions energy: -122.998 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.377 local terms energy: -67.901864 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -338.652029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.652029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.677589 (E_RNA) where: Base-Base interactions energy: -239.303 where: short stacking energy: -100.934 Base-Backbone interact. energy: -0.206 local terms energy: -99.168318 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -321.247189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.247189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.342554 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -93.325 Base-Backbone interact. energy: -0.945 local terms energy: -94.530435 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -292.008791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.008791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.027016 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -81.932 Base-Backbone interact. energy: -0.061 local terms energy: -76.776988 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -13.856 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: 1 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -306.510977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.510977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.754964 (E_RNA) where: Base-Base interactions energy: -213.060 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.507 local terms energy: -93.187729 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -270.120886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.120886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.227638 (E_RNA) where: Base-Base interactions energy: -184.511 where: short stacking energy: -63.596 Base-Backbone interact. energy: -0.134 local terms energy: -85.583329 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -279.531235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.531235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.590268 (E_RNA) where: Base-Base interactions energy: -200.065 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.586 local terms energy: -78.938762 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -17.460 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: 2 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -263.667525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.667525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.724513 (E_RNA) where: Base-Base interactions energy: -200.220 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.370 local terms energy: -63.134510 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -192.785761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.785761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.401251 (E_RNA) where: Base-Base interactions energy: -131.141 where: short stacking energy: -46.550 Base-Backbone interact. energy: -0.623 local terms energy: -62.638062 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -337.780953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.780953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.942636 (E_RNA) where: Base-Base interactions energy: -241.403 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.277 local terms energy: -96.263002 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -329.134282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.134282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.167692 (E_RNA) where: Base-Base interactions energy: -237.749 where: short stacking energy: -88.379 Base-Backbone interact. energy: 0.936 local terms energy: -92.354555 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -295.215659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.215659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.471013 (E_RNA) where: Base-Base interactions energy: -214.303 where: short stacking energy: -88.281 Base-Backbone interact. energy: -1.097 local terms energy: -80.070552 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -278.355345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.355345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.640808 (E_RNA) where: Base-Base interactions energy: -198.300 where: short stacking energy: -75.131 Base-Backbone interact. energy: -0.222 local terms energy: -80.118548 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -14.081 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -295.552103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.552103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.621447 (E_RNA) where: Base-Base interactions energy: -207.547 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.450 local terms energy: -87.625047 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -17.455 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: 2 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -246.904909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.904909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.939412 (E_RNA) where: Base-Base interactions energy: -175.849 where: short stacking energy: -57.179 Base-Backbone interact. energy: 0.416 local terms energy: -71.505776 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -9.998 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -16.918 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: 7 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -265.998647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.998647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.413145 (E_RNA) where: Base-Base interactions energy: -185.172 where: short stacking energy: -69.932 Base-Backbone interact. energy: 3.849 local terms energy: -85.090343 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -16.959 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -211.069330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.069330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.452965 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.961 local terms energy: -60.247951 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -10.654 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -331.884953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.884953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.057106 (E_RNA) where: Base-Base interactions energy: -236.371 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.312 local terms energy: -95.374674 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -23.682 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: 5 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -327.439759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.439759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.454522 (E_RNA) where: Base-Base interactions energy: -235.623 where: short stacking energy: -88.660 Base-Backbone interact. energy: 0.751 local terms energy: -92.582775 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -21.643 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: 308 Temperature: 1.028571 Total energy: -279.042003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.042003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.124844 (E_RNA) where: Base-Base interactions energy: -198.124 where: short stacking energy: -86.435 Base-Backbone interact. energy: -0.963 local terms energy: -83.038370 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -288.322933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.322933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.352365 (E_RNA) where: Base-Base interactions energy: -208.478 where: short stacking energy: -76.903 Base-Backbone interact. energy: 0.286 local terms energy: -80.159633 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -15.948 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: 1 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -315.134522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.134522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.159126 (E_RNA) where: Base-Base interactions energy: -226.501 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.708 local terms energy: -87.949686 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -22.740 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: 2 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -264.472296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.472296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.490335 (E_RNA) where: Base-Base interactions energy: -185.716 where: short stacking energy: -71.261 Base-Backbone interact. energy: 4.861 local terms energy: -83.635645 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -261.155490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.155490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.570075 (E_RNA) where: Base-Base interactions energy: -180.818 where: short stacking energy: -65.753 Base-Backbone interact. energy: 0.156 local terms energy: -80.908137 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -206.372089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.372089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.271201 (E_RNA) where: Base-Base interactions energy: -143.663 where: short stacking energy: -53.995 Base-Backbone interact. energy: -0.485 local terms energy: -66.123121 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 3.899 (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: 309 Temperature: 0.900000 Total energy: -338.326483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.326483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.493839 (E_RNA) where: Base-Base interactions energy: -242.959 where: short stacking energy: -100.851 Base-Backbone interact. energy: -0.280 local terms energy: -95.255444 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -25.084 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: 309 Temperature: 0.964286 Total energy: -337.012573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.012573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.115070 (E_RNA) where: Base-Base interactions energy: -241.825 where: short stacking energy: -88.353 Base-Backbone interact. energy: -0.557 local terms energy: -94.732583 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -274.437250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.437250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.933405 (E_RNA) where: Base-Base interactions energy: -190.247 where: short stacking energy: -82.951 Base-Backbone interact. energy: -0.156 local terms energy: -85.530084 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -314.057713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.057713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.060696 (E_RNA) where: Base-Base interactions energy: -223.377 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.466 local terms energy: -90.217784 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -23.141 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -281.852248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.852248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.984502 (E_RNA) where: Base-Base interactions energy: -204.376 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.514 local terms energy: -77.094705 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -258.548371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.548371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.668132 (E_RNA) where: Base-Base interactions energy: -185.724 where: short stacking energy: -65.839 Base-Backbone interact. energy: 1.792 local terms energy: -74.735505 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -254.534094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.534094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.830617 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -58.963 Base-Backbone interact. energy: 0.492 local terms energy: -71.421621 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -215.375953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.375953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.364869 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -51.596 Base-Backbone interact. energy: -1.359 local terms energy: -67.401158 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -337.436914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.436914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.635617 (E_RNA) where: Base-Base interactions energy: -235.171 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.505 local terms energy: -101.959836 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -323.814195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.814195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.059316 (E_RNA) where: Base-Base interactions energy: -228.315 where: short stacking energy: -84.341 Base-Backbone interact. energy: -0.744 local terms energy: -95.000683 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -318.650512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.650512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.806515 (E_RNA) where: Base-Base interactions energy: -224.761 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.470 local terms energy: -93.575318 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -22.731 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: 4 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -274.481023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.680073 (E_RNA) where: Base-Base interactions energy: -189.755 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.236 local terms energy: -84.688476 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -18.199 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: 7 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -268.256922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.256922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.662336 (E_RNA) where: Base-Base interactions energy: -187.516 where: short stacking energy: -73.471 Base-Backbone interact. energy: -1.048 local terms energy: -80.098386 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -13.348 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: 3 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -264.493967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.493967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.726429 (E_RNA) where: Base-Base interactions energy: -198.528 where: short stacking energy: -82.189 Base-Backbone interact. energy: -1.134 local terms energy: -65.064138 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -14.998 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: 310 Temperature: 1.285714 Total energy: -255.796904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.796904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.030914 (E_RNA) where: Base-Base interactions energy: -185.554 where: short stacking energy: -72.297 Base-Backbone interact. energy: 0.537 local terms energy: -71.014225 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -224.303144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.303144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.720268 (E_RNA) where: Base-Base interactions energy: -157.688 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.415 local terms energy: -70.617186 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -341.120380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.120380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.492738 (E_RNA) where: Base-Base interactions energy: -239.612 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.164 local terms energy: -101.717000 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -329.503960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.503960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.615804 (E_RNA) where: Base-Base interactions energy: -236.206 where: short stacking energy: -86.862 Base-Backbone interact. energy: 0.638 local terms energy: -94.047767 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -24.054 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: 1 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -319.922547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.922547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.053398 (E_RNA) where: Base-Base interactions energy: -223.941 where: short stacking energy: -93.666 Base-Backbone interact. energy: -1.061 local terms energy: -95.051595 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -25.227 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: 7 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -273.732868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.732868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.003727 (E_RNA) where: Base-Base interactions energy: -196.687 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.222 local terms energy: -77.094840 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -18.184 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: 4 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -268.150608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.150608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.272202 (E_RNA) where: Base-Base interactions energy: -180.648 where: short stacking energy: -68.220 Base-Backbone interact. energy: 0.271 local terms energy: -87.894674 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -272.303931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.303931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.304008 (E_RNA) where: Base-Base interactions energy: -193.359 where: short stacking energy: -72.945 Base-Backbone interact. energy: 0.750 local terms energy: -79.694273 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -249.326410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.326410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.437268 (E_RNA) where: Base-Base interactions energy: -172.007 where: short stacking energy: -65.425 Base-Backbone interact. energy: -1.423 local terms energy: -76.008045 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -203.960243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.960243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.873181 (E_RNA) where: Base-Base interactions energy: -144.483 where: short stacking energy: -50.235 Base-Backbone interact. energy: -1.149 local terms energy: -62.240483 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 3.913 (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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -342.648607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.648607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.699939 (E_RNA) where: Base-Base interactions energy: -246.159 where: short stacking energy: -97.639 Base-Backbone interact. energy: 0.289 local terms energy: -96.829701 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -23.163 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: 312 Temperature: 0.964286 Total energy: -329.030154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.030154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081395 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.605 local terms energy: -92.279428 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -321.982085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.982085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.098296 (E_RNA) where: Base-Base interactions energy: -229.505 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.541 local terms energy: -92.052494 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -25.072 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: 312 Temperature: 1.092857 Total energy: -268.470693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.470693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.539973 (E_RNA) where: Base-Base interactions energy: -184.754 where: short stacking energy: -67.195 Base-Backbone interact. energy: -0.157 local terms energy: -83.628810 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -17.843 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: 2 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -276.858547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.858547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.105000 (E_RNA) where: Base-Base interactions energy: -193.550 where: short stacking energy: -72.187 Base-Backbone interact. energy: 2.370 local terms energy: -85.924349 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -266.856005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.856005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.039911 (E_RNA) where: Base-Base interactions energy: -179.701 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.964 local terms energy: -86.375181 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -17.817 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: 312 Temperature: 1.285714 Total energy: -282.881927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.881927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.978427 (E_RNA) where: Base-Base interactions energy: -195.013 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.162 local terms energy: -87.803383 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -21.742 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -206.167931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.167931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.013916 (E_RNA) where: Base-Base interactions energy: -144.150 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.301 local terms energy: -65.562978 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -341.458262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.458262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.513103 (E_RNA) where: Base-Base interactions energy: -243.564 where: short stacking energy: -92.759 Base-Backbone interact. energy: -0.301 local terms energy: -97.647888 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -21.896 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: 313 Temperature: 0.964286 Total energy: -340.126153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.126153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.236498 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -104.362 Base-Backbone interact. energy: -0.825 local terms energy: -94.275536 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -26.421 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: 1 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -322.852811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.852811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918367 (E_RNA) where: Base-Base interactions energy: -228.559 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.407 local terms energy: -93.952495 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -24.229 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: 2 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -270.976229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.976229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.374294 (E_RNA) where: Base-Base interactions energy: -190.920 where: short stacking energy: -69.487 Base-Backbone interact. energy: 0.870 local terms energy: -81.323707 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -14.161 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -253.557422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.557422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.618625 (E_RNA) where: Base-Base interactions energy: -177.504 where: short stacking energy: -66.207 Base-Backbone interact. energy: 1.215 local terms energy: -77.328819 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -274.065295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.065295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.182571 (E_RNA) where: Base-Base interactions energy: -192.521 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.293 local terms energy: -81.369101 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -21.015 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: 4 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -240.952682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.952682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.597009 (E_RNA) where: Base-Base interactions energy: -166.704 where: short stacking energy: -66.141 Base-Backbone interact. energy: -0.787 local terms energy: -74.105164 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -14.811 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -204.512555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.512555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.726527 (E_RNA) where: Base-Base interactions energy: -136.565 where: short stacking energy: -44.707 Base-Backbone interact. energy: 0.815 local terms energy: -71.976415 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -350.278892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.278892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.427339 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -101.708 Base-Backbone interact. energy: -1.066 local terms energy: -98.641280 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -335.462905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.462905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.492017 (E_RNA) where: Base-Base interactions energy: -249.738 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.537 local terms energy: -85.216685 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -323.987529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.987529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.220443 (E_RNA) where: Base-Base interactions energy: -232.082 where: short stacking energy: -94.388 Base-Backbone interact. energy: -0.365 local terms energy: -91.773507 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -282.760519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.760519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.886430 (E_RNA) where: Base-Base interactions energy: -197.736 where: short stacking energy: -74.516 Base-Backbone interact. energy: -0.531 local terms energy: -84.619276 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -292.067363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.067363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.236540 (E_RNA) where: Base-Base interactions energy: -205.592 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.114 local terms energy: -86.530863 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -15.025 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: 314 Temperature: 1.221429 Total energy: -268.156104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.156104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.315924 (E_RNA) where: Base-Base interactions energy: -196.279 where: short stacking energy: -70.710 Base-Backbone interact. energy: 1.376 local terms energy: -73.412549 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -13.488 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: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -237.792672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.792672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.052019 (E_RNA) where: Base-Base interactions energy: -174.037 where: short stacking energy: -64.146 Base-Backbone interact. energy: -0.177 local terms energy: -64.837383 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -205.133717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.133717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.086812 (E_RNA) where: Base-Base interactions energy: -154.140 where: short stacking energy: -68.279 Base-Backbone interact. energy: -1.152 local terms energy: -57.795172 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -6.549 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -341.466789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.466789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.507063 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -105.643 Base-Backbone interact. energy: 0.741 local terms energy: -88.275371 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -327.027284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.027284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.047145 (E_RNA) where: Base-Base interactions energy: -239.607 where: short stacking energy: -103.245 Base-Backbone interact. energy: -0.264 local terms energy: -87.176032 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -325.480120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.480120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.480587 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.997 local terms energy: -94.892893 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -291.337653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.337653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.341222 (E_RNA) where: Base-Base interactions energy: -209.433 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.098 local terms energy: -81.811074 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -15.144 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: 315 Temperature: 1.157143 Total energy: -271.341006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.341006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.790487 (E_RNA) where: Base-Base interactions energy: -186.919 where: short stacking energy: -69.973 Base-Backbone interact. energy: -0.273 local terms energy: -84.598422 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -15.504 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: 4 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -255.036850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.036850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.007397 (E_RNA) where: Base-Base interactions energy: -184.512 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.441 local terms energy: -71.054615 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -14.743 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -261.897900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.897900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.055875 (E_RNA) where: Base-Base interactions energy: -189.908 where: short stacking energy: -66.987 Base-Backbone interact. energy: -0.246 local terms energy: -71.900991 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -196.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.670854 (E_RNA) where: Base-Base interactions energy: -144.146 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.090 local terms energy: -54.434423 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -336.882530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.882530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.043381 (E_RNA) where: Base-Base interactions energy: -235.574 where: short stacking energy: -93.309 Base-Backbone interact. energy: 0.456 local terms energy: -101.924630 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -22.708 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: 316 Temperature: 0.964286 Total energy: -336.199354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.199354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.309686 (E_RNA) where: Base-Base interactions energy: -249.098 where: short stacking energy: -93.360 Base-Backbone interact. energy: 4.754 local terms energy: -91.965095 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -324.521012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.521012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.635139 (E_RNA) where: Base-Base interactions energy: -231.609 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.062 local terms energy: -92.963735 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -23.246 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: 3 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -275.832576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.832576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.936540 (E_RNA) where: Base-Base interactions energy: -203.866 where: short stacking energy: -78.049 Base-Backbone interact. energy: -0.232 local terms energy: -71.839125 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -273.214851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.214851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.870486 (E_RNA) where: Base-Base interactions energy: -195.802 where: short stacking energy: -75.284 Base-Backbone interact. energy: 0.919 local terms energy: -78.988122 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -276.982736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.982736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.021543 (E_RNA) where: Base-Base interactions energy: -194.617 where: short stacking energy: -70.335 Base-Backbone interact. energy: 1.129 local terms energy: -83.533713 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -16.874 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: 316 Temperature: 1.285714 Total energy: -263.121248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.121248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.323788 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -74.243 Base-Backbone interact. energy: 3.487 local terms energy: -67.408064 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -11.827 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -202.196735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.196735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.107114 (E_RNA) where: Base-Base interactions energy: -140.965 where: short stacking energy: -54.520 Base-Backbone interact. energy: 0.668 local terms energy: -72.810699 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 10.910 (S_DIST_RNA) chem. 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: -341.335933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.335933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.473306 (E_RNA) where: Base-Base interactions energy: -243.145 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.650 local terms energy: -97.677913 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -327.677979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.677979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.186050 (E_RNA) where: Base-Base interactions energy: -234.655 where: short stacking energy: -95.441 Base-Backbone interact. energy: -0.269 local terms energy: -93.262264 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -327.608433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.608433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.849017 (E_RNA) where: Base-Base interactions energy: -238.668 where: short stacking energy: -97.645 Base-Backbone interact. energy: -0.816 local terms energy: -88.365097 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -25.374 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: 4 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -279.279366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.279366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.311533 (E_RNA) where: Base-Base interactions energy: -192.231 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.560 local terms energy: -86.519958 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -270.290327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.290327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.373689 (E_RNA) where: Base-Base interactions energy: -199.633 where: short stacking energy: -71.003 Base-Backbone interact. energy: -1.242 local terms energy: -69.498915 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -257.466918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.466918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.775002 (E_RNA) where: Base-Base interactions energy: -190.290 where: short stacking energy: -68.551 Base-Backbone interact. energy: 2.458 local terms energy: -69.942819 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -255.275034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.275034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.469042 (E_RNA) where: Base-Base interactions energy: -183.222 where: short stacking energy: -60.690 Base-Backbone interact. energy: -0.054 local terms energy: -72.192770 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -184.183038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.183038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.657815 (E_RNA) where: Base-Base interactions energy: -133.772 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.596 local terms energy: -60.289215 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 10.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -335.004536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.004536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.033656 (E_RNA) where: Base-Base interactions energy: -246.963 where: short stacking energy: -90.926 Base-Backbone interact. energy: -1.128 local terms energy: -86.943133 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -22.573 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: 318 Temperature: 0.964286 Total energy: -322.254675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.254675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.254675 (E_RNA) where: Base-Base interactions energy: -231.765 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.872 local terms energy: -89.618071 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -326.217683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.217683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.331575 (E_RNA) where: Base-Base interactions energy: -235.113 where: short stacking energy: -95.867 Base-Backbone interact. energy: -1.224 local terms energy: -89.994642 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -23.952 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: 318 Temperature: 1.092857 Total energy: -267.010259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.010259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.097693 (E_RNA) where: Base-Base interactions energy: -182.093 where: short stacking energy: -71.438 Base-Backbone interact. energy: -0.350 local terms energy: -84.655227 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -276.969199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.969199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.092508 (E_RNA) where: Base-Base interactions energy: -199.572 where: short stacking energy: -79.830 Base-Backbone interact. energy: 0.091 local terms energy: -77.611586 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -252.371586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.371586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.805489 (E_RNA) where: Base-Base interactions energy: -175.502 where: short stacking energy: -67.599 Base-Backbone interact. energy: 1.762 local terms energy: -79.065729 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -10.528 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: 7 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -256.230118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.230118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.464179 (E_RNA) where: Base-Base interactions energy: -189.746 where: short stacking energy: -69.750 Base-Backbone interact. energy: 0.173 local terms energy: -66.890507 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -195.837493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.837493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.288159 (E_RNA) where: Base-Base interactions energy: -139.010 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.581 local terms energy: -60.697405 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -328.663663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.663663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665846 (E_RNA) where: Base-Base interactions energy: -241.722 where: short stacking energy: -89.909 Base-Backbone interact. energy: 1.315 local terms energy: -88.258715 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -336.262622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.262622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.335458 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.577 local terms energy: -96.250003 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -23.895 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: 1 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -323.206249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.376416 (E_RNA) where: Base-Base interactions energy: -218.102 where: short stacking energy: -84.373 Base-Backbone interact. energy: -1.044 local terms energy: -104.230737 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -21.734 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: 2 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -301.312870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.312870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.410060 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -94.113 Base-Backbone interact. energy: 0.697 local terms energy: -84.009528 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -265.116178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.116178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.255706 (E_RNA) where: Base-Base interactions energy: -182.161 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.513 local terms energy: -82.582098 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -260.286956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.286956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.637074 (E_RNA) where: Base-Base interactions energy: -190.798 where: short stacking energy: -81.404 Base-Backbone interact. energy: -0.240 local terms energy: -69.598873 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -273.523353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.523353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.578269 (E_RNA) where: Base-Base interactions energy: -197.903 where: short stacking energy: -72.791 Base-Backbone interact. energy: -0.367 local terms energy: -75.308315 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -207.566283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.566283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.896884 (E_RNA) where: Base-Base interactions energy: -141.497 where: short stacking energy: -53.375 Base-Backbone interact. energy: -1.057 local terms energy: -66.343122 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -340.154227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.154227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.234725 (E_RNA) where: Base-Base interactions energy: -242.944 where: short stacking energy: -99.839 Base-Backbone interact. energy: -1.227 local terms energy: -96.064252 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -23.953 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: 320 Temperature: 0.964286 Total energy: -338.567682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.567682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.611262 (E_RNA) where: Base-Base interactions energy: -246.834 where: short stacking energy: -87.874 Base-Backbone interact. energy: 0.221 local terms energy: -91.998248 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -306.569145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.569145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.655603 (E_RNA) where: Base-Base interactions energy: -210.047 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.490 local terms energy: -96.119139 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -18.376 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: 320 Temperature: 1.092857 Total energy: -282.754071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.754071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.759029 (E_RNA) where: Base-Base interactions energy: -204.862 where: short stacking energy: -76.420 Base-Backbone interact. energy: 0.555 local terms energy: -78.451924 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -17.168 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: 320 Temperature: 1.157143 Total energy: -269.133042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.133042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.568065 (E_RNA) where: Base-Base interactions energy: -183.898 where: short stacking energy: -77.287 Base-Backbone interact. energy: 0.331 local terms energy: -86.001463 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -17.005 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: 3 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -245.141003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.141003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.325479 (E_RNA) where: Base-Base interactions energy: -172.531 where: short stacking energy: -61.851 Base-Backbone interact. energy: 0.714 local terms energy: -73.508391 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -225.700929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.700929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.825595 (E_RNA) where: Base-Base interactions energy: -167.203 where: short stacking energy: -60.779 Base-Backbone interact. energy: 2.118 local terms energy: -63.740570 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -253.868615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.868615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.886252 (E_RNA) where: Base-Base interactions energy: -188.213 where: short stacking energy: -62.918 Base-Backbone interact. energy: -0.441 local terms energy: -65.232488 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -335.291821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.291821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.329435 (E_RNA) where: Base-Base interactions energy: -237.513 where: short stacking energy: -97.002 Base-Backbone interact. energy: -0.401 local terms energy: -97.415583 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -312.871338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.871338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.944553 (E_RNA) where: Base-Base interactions energy: -224.544 where: short stacking energy: -82.912 Base-Backbone interact. energy: -0.740 local terms energy: -87.660284 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -17.867 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: 321 Temperature: 1.028571 Total energy: -312.103927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.103927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.192355 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.539 local terms energy: -79.192141 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -20.312 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: 2 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -283.982876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.982876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038519 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -70.520 Base-Backbone interact. energy: 0.021 local terms energy: -88.106585 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -288.347915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.347915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.603830 (E_RNA) where: Base-Base interactions energy: -203.185 where: short stacking energy: -89.894 Base-Backbone interact. energy: -1.018 local terms energy: -84.401173 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -255.392045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.392045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.655189 (E_RNA) where: Base-Base interactions energy: -184.783 where: short stacking energy: -64.448 Base-Backbone interact. energy: 0.015 local terms energy: -70.887226 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -11.536 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: 6 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -235.085279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.085279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.696270 (E_RNA) where: Base-Base interactions energy: -160.215 where: short stacking energy: -64.616 Base-Backbone interact. energy: 0.619 local terms energy: -78.099738 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -17.635 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -260.722873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.722873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.726787 (E_RNA) where: Base-Base interactions energy: -189.226 where: short stacking energy: -66.263 Base-Backbone interact. energy: 1.437 local terms energy: -72.938561 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -12.111 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -328.251589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.251589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335148 (E_RNA) where: Base-Base interactions energy: -226.327 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.674 local terms energy: -101.334346 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -343.526802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.526802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.544229 (E_RNA) where: Base-Base interactions energy: -242.604 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.575 local terms energy: -100.365704 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -28.226 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: 322 Temperature: 1.028571 Total energy: -282.486946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.486946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521008 (E_RNA) where: Base-Base interactions energy: -202.088 where: short stacking energy: -79.159 Base-Backbone interact. energy: 2.327 local terms energy: -82.759845 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -14.878 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: 5 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -319.307631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.307631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.569313 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.502 local terms energy: -88.800133 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -271.133672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.133672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.234322 (E_RNA) where: Base-Base interactions energy: -192.438 where: short stacking energy: -78.461 Base-Backbone interact. energy: -0.294 local terms energy: -78.502674 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -13.416 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: 322 Temperature: 1.221429 Total energy: -251.768349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.768349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.295506 (E_RNA) where: Base-Base interactions energy: -178.450 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.927 local terms energy: -72.918346 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -260.022306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.022306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.747971 (E_RNA) where: Base-Base interactions energy: -184.162 where: short stacking energy: -66.244 Base-Backbone interact. energy: 0.332 local terms energy: -76.917339 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -231.621048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.621048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.981693 (E_RNA) where: Base-Base interactions energy: -162.369 where: short stacking energy: -64.194 Base-Backbone interact. energy: -0.467 local terms energy: -75.145098 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -328.831722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.831722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.003635 (E_RNA) where: Base-Base interactions energy: -230.286 where: short stacking energy: -94.428 Base-Backbone interact. energy: 1.425 local terms energy: -100.141994 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -333.179249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.179249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.336238 (E_RNA) where: Base-Base interactions energy: -239.675 where: short stacking energy: -96.655 Base-Backbone interact. energy: 0.440 local terms energy: -94.100996 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -291.251860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.251860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.517361 (E_RNA) where: Base-Base interactions energy: -199.379 where: short stacking energy: -78.888 Base-Backbone interact. energy: 0.510 local terms energy: -92.649061 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -323.453165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.453165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.538514 (E_RNA) where: Base-Base interactions energy: -233.757 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.590 local terms energy: -89.191647 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -269.864550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.864550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.049782 (E_RNA) where: Base-Base interactions energy: -193.264 where: short stacking energy: -83.323 Base-Backbone interact. energy: -0.119 local terms energy: -76.666911 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -262.819285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.819285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.881548 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -72.765 Base-Backbone interact. energy: -0.550 local terms energy: -72.620279 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -250.926065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.926065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.999924 (E_RNA) where: Base-Base interactions energy: -175.231 where: short stacking energy: -60.381 Base-Backbone interact. energy: -0.160 local terms energy: -75.608709 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -206.899514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.899514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.604515 (E_RNA) where: Base-Base interactions energy: -143.032 where: short stacking energy: -52.450 Base-Backbone interact. energy: -0.301 local terms energy: -66.271430 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -333.840363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.952087 (E_RNA) where: Base-Base interactions energy: -235.113 where: short stacking energy: -102.945 Base-Backbone interact. energy: -0.854 local terms energy: -97.985194 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -25.522 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: 1 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -310.482112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.482112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.553862 (E_RNA) where: Base-Base interactions energy: -221.774 where: short stacking energy: -85.033 Base-Backbone interact. energy: -0.463 local terms energy: -88.316898 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -21.599 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: 324 Temperature: 1.028571 Total energy: -344.710577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.710577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.754699 (E_RNA) where: Base-Base interactions energy: -256.449 where: short stacking energy: -99.066 Base-Backbone interact. energy: -0.396 local terms energy: -87.910043 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -24.582 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: 2 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -287.197122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.197122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.336027 (E_RNA) where: Base-Base interactions energy: -197.549 where: short stacking energy: -75.327 Base-Backbone interact. energy: -0.358 local terms energy: -89.428585 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -20.580 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: 324 Temperature: 1.157143 Total energy: -261.260957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.260957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.334063 (E_RNA) where: Base-Base interactions energy: -184.389 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.246 local terms energy: -76.698952 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -15.248 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: 3 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -270.231733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.231733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.254018 (E_RNA) where: Base-Base interactions energy: -187.681 where: short stacking energy: -67.997 Base-Backbone interact. energy: -0.126 local terms energy: -82.446259 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -261.018697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.018697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.068370 (E_RNA) where: Base-Base interactions energy: -183.422 where: short stacking energy: -67.120 Base-Backbone interact. energy: 1.331 local terms energy: -78.976599 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -15.688 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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -187.606078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.606078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.051840 (E_RNA) where: Base-Base interactions energy: -123.148 where: short stacking energy: -51.723 Base-Backbone interact. energy: -1.409 local terms energy: -67.494563 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -339.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.500610 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -99.137 Base-Backbone interact. energy: -1.371 local terms energy: -99.275080 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -23.886 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: 325 Temperature: 0.964286 Total energy: -331.263870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.263870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.431346 (E_RNA) where: Base-Base interactions energy: -236.438 where: short stacking energy: -88.305 Base-Backbone interact. energy: -0.078 local terms energy: -94.915776 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -313.947689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.947689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.179345 (E_RNA) where: Base-Base interactions energy: -223.361 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.390 local terms energy: -90.428179 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -21.651 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -279.396579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.396579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.642629 (E_RNA) where: Base-Base interactions energy: -198.327 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.236 local terms energy: -81.079177 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -18.741 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: 2 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -285.065566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.065566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.085786 (E_RNA) where: Base-Base interactions energy: -198.532 where: short stacking energy: -69.684 Base-Backbone interact. energy: 1.535 local terms energy: -88.088338 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -271.598606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.598606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.851774 (E_RNA) where: Base-Base interactions energy: -191.517 where: short stacking energy: -74.220 Base-Backbone interact. energy: 0.553 local terms energy: -80.887270 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -15.437 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: 3 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -253.513015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.513015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.545752 (E_RNA) where: Base-Base interactions energy: -188.506 where: short stacking energy: -65.213 Base-Backbone interact. energy: -0.229 local terms energy: -64.811140 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -12.812 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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -190.964675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.964675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.840285 (E_RNA) where: Base-Base interactions energy: -132.598 where: short stacking energy: -55.938 Base-Backbone interact. energy: -1.225 local terms energy: -62.016962 where: bonds (distance) C4'-P energy: -9.203 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. 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: -351.216465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.216465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.258938 (E_RNA) where: Base-Base interactions energy: -255.203 where: short stacking energy: -98.519 Base-Backbone interact. energy: -0.165 local terms energy: -95.891026 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -22.562 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: 8 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -336.231698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.231698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.642069 (E_RNA) where: Base-Base interactions energy: -234.959 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.538 local terms energy: -101.145063 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -23.654 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: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -311.019676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.019676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.196453 (E_RNA) where: Base-Base interactions energy: -220.465 where: short stacking energy: -88.864 Base-Backbone interact. energy: -0.292 local terms energy: -90.439665 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -279.528876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.528876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.924474 (E_RNA) where: Base-Base interactions energy: -198.466 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.609 local terms energy: -80.850009 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -13.548 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: 2 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -290.300687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.300687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.342178 (E_RNA) where: Base-Base interactions energy: -202.505 where: short stacking energy: -70.323 Base-Backbone interact. energy: -0.241 local terms energy: -87.595749 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -20.068 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: 7 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -252.784032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.784032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.333683 (E_RNA) where: Base-Base interactions energy: -178.206 where: short stacking energy: -62.365 Base-Backbone interact. energy: 0.144 local terms energy: -75.271908 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -277.834204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.834204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.942419 (E_RNA) where: Base-Base interactions energy: -202.474 where: short stacking energy: -80.267 Base-Backbone interact. energy: -0.396 local terms energy: -75.071796 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -17.652 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -239.493968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.493968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.982920 (E_RNA) where: Base-Base interactions energy: -159.969 where: short stacking energy: -70.443 Base-Backbone interact. energy: -1.713 local terms energy: -83.300456 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -349.612559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.612559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.632275 (E_RNA) where: Base-Base interactions energy: -252.671 where: short stacking energy: -97.721 Base-Backbone interact. energy: -0.144 local terms energy: -96.818034 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -325.280574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.280574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.407411 (E_RNA) where: Base-Base interactions energy: -234.024 where: short stacking energy: -98.067 Base-Backbone interact. energy: 0.208 local terms energy: -91.591741 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -296.013443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.013443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.156594 (E_RNA) where: Base-Base interactions energy: -216.497 where: short stacking energy: -78.886 Base-Backbone interact. energy: -1.338 local terms energy: -78.321519 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -293.090059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.090059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.110472 (E_RNA) where: Base-Base interactions energy: -207.297 where: short stacking energy: -78.048 Base-Backbone interact. energy: 0.013 local terms energy: -85.826690 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -15.333 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: 4 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -278.558279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.558279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.608895 (E_RNA) where: Base-Base interactions energy: -203.606 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.826 local terms energy: -74.176810 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -269.399579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.399579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.507755 (E_RNA) where: Base-Base interactions energy: -186.742 where: short stacking energy: -66.902 Base-Backbone interact. energy: -0.288 local terms energy: -82.478067 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -249.560730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.560730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.050395 (E_RNA) where: Base-Base interactions energy: -168.571 where: short stacking energy: -63.436 Base-Backbone interact. energy: 0.047 local terms energy: -81.525483 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -220.836670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.836670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.108801 (E_RNA) where: Base-Base interactions energy: -161.931 where: short stacking energy: -73.916 Base-Backbone interact. energy: -0.765 local terms energy: -66.412699 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 8.272 (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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -345.559444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.559444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.705603 (E_RNA) where: Base-Base interactions energy: -255.136 where: short stacking energy: -97.821 Base-Backbone interact. energy: 0.937 local terms energy: -91.507036 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -23.669 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: 328 Temperature: 0.964286 Total energy: -331.420790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.420790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.756742 (E_RNA) where: Base-Base interactions energy: -236.865 where: short stacking energy: -97.559 Base-Backbone interact. energy: -1.298 local terms energy: -93.593827 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -309.743295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.743295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.944789 (E_RNA) where: Base-Base interactions energy: -226.209 where: short stacking energy: -82.094 Base-Backbone interact. energy: -0.248 local terms energy: -83.487565 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -20.893 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -281.955138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.955138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.030425 (E_RNA) where: Base-Base interactions energy: -199.325 where: short stacking energy: -70.894 Base-Backbone interact. energy: 0.585 local terms energy: -83.290395 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -17.584 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: 3 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -276.790590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.790590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.948873 (E_RNA) where: Base-Base interactions energy: -192.608 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.734 local terms energy: -83.606255 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -18.513 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: 4 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -264.681998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.681998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.530411 (E_RNA) where: Base-Base interactions energy: -195.525 where: short stacking energy: -81.896 Base-Backbone interact. energy: -0.856 local terms energy: -70.149644 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -8.994 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -20.237 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -258.687610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.687610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.962236 (E_RNA) where: Base-Base interactions energy: -188.959 where: short stacking energy: -70.635 Base-Backbone interact. energy: 0.196 local terms energy: -70.199176 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -233.357330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.357330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.664644 (E_RNA) where: Base-Base interactions energy: -161.344 where: short stacking energy: -69.790 Base-Backbone interact. energy: -0.097 local terms energy: -76.224326 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -336.163423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.163423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.292923 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -90.269 Base-Backbone interact. energy: -0.552 local terms energy: -89.603320 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -316.008862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.008862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.091696 (E_RNA) where: Base-Base interactions energy: -224.263 where: short stacking energy: -87.453 Base-Backbone interact. energy: -0.921 local terms energy: -90.908424 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -325.677798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.677798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.801593 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -98.563 Base-Backbone interact. energy: -1.186 local terms energy: -85.188104 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -292.051459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.051459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.227232 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -88.880 Base-Backbone interact. energy: -0.220 local terms energy: -82.364240 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -22.192 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: 2 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -283.791719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.791719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.968466 (E_RNA) where: Base-Base interactions energy: -204.875 where: short stacking energy: -74.438 Base-Backbone interact. energy: 0.304 local terms energy: -79.397738 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -259.813688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.813688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.205728 (E_RNA) where: Base-Base interactions energy: -181.489 where: short stacking energy: -66.367 Base-Backbone interact. energy: 0.632 local terms energy: -79.348584 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -259.547750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.547750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.889242 (E_RNA) where: Base-Base interactions energy: -182.704 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.463 local terms energy: -76.723022 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -219.252833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.252833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.734043 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -58.048 Base-Backbone interact. energy: -1.142 local terms energy: -78.595958 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -344.150468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.150468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.187980 (E_RNA) where: Base-Base interactions energy: -238.675 where: short stacking energy: -90.339 Base-Backbone interact. energy: -0.598 local terms energy: -104.914433 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -320.453254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.453254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.506298 (E_RNA) where: Base-Base interactions energy: -229.036 where: short stacking energy: -85.936 Base-Backbone interact. energy: 0.888 local terms energy: -92.358705 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -20.189 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: 330 Temperature: 1.028571 Total energy: -316.987919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.987919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.080047 (E_RNA) where: Base-Base interactions energy: -218.320 where: short stacking energy: -89.726 Base-Backbone interact. energy: -1.205 local terms energy: -97.555501 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -284.997381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.196244 (E_RNA) where: Base-Base interactions energy: -206.827 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.090 local terms energy: -78.278520 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -15.866 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: 330 Temperature: 1.157143 Total energy: -280.854549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.854549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.090133 (E_RNA) where: Base-Base interactions energy: -201.380 where: short stacking energy: -77.338 Base-Backbone interact. energy: 0.736 local terms energy: -80.446554 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -20.783 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: 7 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -281.640461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.640461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.735887 (E_RNA) where: Base-Base interactions energy: -203.827 where: short stacking energy: -73.108 Base-Backbone interact. energy: 0.848 local terms energy: -78.756974 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -233.241581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.241581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.500745 (E_RNA) where: Base-Base interactions energy: -164.898 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.329 local terms energy: -70.274280 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -260.155898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.155898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.810988 (E_RNA) where: Base-Base interactions energy: -184.684 where: short stacking energy: -72.066 Base-Backbone interact. energy: -0.763 local terms energy: -75.364430 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -347.231271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.231271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.446846 (E_RNA) where: Base-Base interactions energy: -252.901 where: short stacking energy: -94.251 Base-Backbone interact. energy: -0.131 local terms energy: -94.414472 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -22.845 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: 331 Temperature: 0.964286 Total energy: -323.761711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.761711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.812717 (E_RNA) where: Base-Base interactions energy: -226.014 where: short stacking energy: -94.008 Base-Backbone interact. energy: -0.450 local terms energy: -97.348937 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -309.490598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.490598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.586729 (E_RNA) where: Base-Base interactions energy: -233.223 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.485 local terms energy: -75.878621 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -21.524 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: 3 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -284.557419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.557419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.609982 (E_RNA) where: Base-Base interactions energy: -208.268 where: short stacking energy: -82.254 Base-Backbone interact. energy: 0.241 local terms energy: -76.582439 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -266.427226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.427226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.453540 (E_RNA) where: Base-Base interactions energy: -190.780 where: short stacking energy: -71.608 Base-Backbone interact. energy: 0.384 local terms energy: -76.057649 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -233.323279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.323279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.097427 (E_RNA) where: Base-Base interactions energy: -154.242 where: short stacking energy: -59.626 Base-Backbone interact. energy: -1.365 local terms energy: -79.489923 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 1.774 (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: 7 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -258.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.261299 (E_RNA) where: Base-Base interactions energy: -186.466 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.609 local terms energy: -71.186482 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -278.926115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.926115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.030357 (E_RNA) where: Base-Base interactions energy: -198.806 where: short stacking energy: -69.487 Base-Backbone interact. energy: -0.583 local terms energy: -79.641516 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -349.146971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.146971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.352723 (E_RNA) where: Base-Base interactions energy: -251.088 where: short stacking energy: -104.670 Base-Backbone interact. energy: -1.228 local terms energy: -97.036552 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -25.829 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: 332 Temperature: 0.964286 Total energy: -344.708496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.761042 (E_RNA) where: Base-Base interactions energy: -248.259 where: short stacking energy: -96.703 Base-Backbone interact. energy: -0.651 local terms energy: -95.851199 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -313.738267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.738267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.741683 (E_RNA) where: Base-Base interactions energy: -220.757 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.586 local terms energy: -92.398463 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -20.470 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: 3 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -291.254110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.254110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.346399 (E_RNA) where: Base-Base interactions energy: -208.421 where: short stacking energy: -91.875 Base-Backbone interact. energy: -0.433 local terms energy: -82.492880 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -23.589 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: 332 Temperature: 1.157143 Total energy: -273.343330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.343330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.098559 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -75.756 Base-Backbone interact. energy: 1.219 local terms energy: -83.214003 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -221.520844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.520844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.022729 (E_RNA) where: Base-Base interactions energy: -148.115 where: short stacking energy: -65.936 Base-Backbone interact. energy: -0.618 local terms energy: -77.289932 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -20.277 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -278.285927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.285927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.333482 (E_RNA) where: Base-Base interactions energy: -197.739 where: short stacking energy: -69.328 Base-Backbone interact. energy: -0.247 local terms energy: -80.347873 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -270.629050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.629050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.872424 (E_RNA) where: Base-Base interactions energy: -184.430 where: short stacking energy: -67.696 Base-Backbone interact. energy: -0.558 local terms energy: -85.883587 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -17.405 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -339.396226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.396226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.480754 (E_RNA) where: Base-Base interactions energy: -244.765 where: short stacking energy: -102.748 Base-Backbone interact. energy: -0.067 local terms energy: -94.648957 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -331.797733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.797733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039518 (E_RNA) where: Base-Base interactions energy: -245.289 where: short stacking energy: -97.452 Base-Backbone interact. energy: 1.060 local terms energy: -87.809892 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -19.542 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: 1 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -317.788589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.788589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.003869 (E_RNA) where: Base-Base interactions energy: -223.271 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.380 local terms energy: -94.352750 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -285.892678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.892678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.083574 (E_RNA) where: Base-Base interactions energy: -193.060 where: short stacking energy: -79.369 Base-Backbone interact. energy: -0.837 local terms energy: -92.186385 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -278.438033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.438033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.569260 (E_RNA) where: Base-Base interactions energy: -202.120 where: short stacking energy: -78.698 Base-Backbone interact. energy: 0.098 local terms energy: -76.546824 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -18.790 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: 333 Temperature: 1.221429 Total energy: -298.331047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.331047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.448846 (E_RNA) where: Base-Base interactions energy: -214.394 where: short stacking energy: -82.538 Base-Backbone interact. energy: 0.268 local terms energy: -84.323139 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -22.453 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: 6 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -229.224347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.224347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413330 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -53.256 Base-Backbone interact. energy: -0.468 local terms energy: -76.548628 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -272.552502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.552502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.792358 (E_RNA) where: Base-Base interactions energy: -190.530 where: short stacking energy: -74.616 Base-Backbone interact. energy: -0.166 local terms energy: -82.095954 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -15.750 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: 334 Temperature: 0.900000 Total energy: -333.079539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.079539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.196394 (E_RNA) where: Base-Base interactions energy: -241.640 where: short stacking energy: -102.873 Base-Backbone interact. energy: 0.869 local terms energy: -92.425512 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -327.967549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.967549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.041576 (E_RNA) where: Base-Base interactions energy: -235.682 where: short stacking energy: -92.629 Base-Backbone interact. energy: -1.074 local terms energy: -91.285669 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -23.036 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: 334 Temperature: 1.028571 Total energy: -302.279914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.279914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.648721 (E_RNA) where: Base-Base interactions energy: -209.621 where: short stacking energy: -81.392 Base-Backbone interact. energy: -0.436 local terms energy: -92.592435 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -20.877 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: 1 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -299.146869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.146869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.186084 (E_RNA) where: Base-Base interactions energy: -218.105 where: short stacking energy: -74.569 Base-Backbone interact. energy: 0.087 local terms energy: -81.168416 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -19.679 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: 4 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -303.014255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.014255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.143292 (E_RNA) where: Base-Base interactions energy: -216.185 where: short stacking energy: -77.834 Base-Backbone interact. energy: -2.018 local terms energy: -84.940656 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -23.447 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: 2 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -266.431305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.431305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.477925 (E_RNA) where: Base-Base interactions energy: -192.886 where: short stacking energy: -74.216 Base-Backbone interact. energy: -0.415 local terms energy: -73.176321 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -237.481457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.481457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.577717 (E_RNA) where: Base-Base interactions energy: -177.329 where: short stacking energy: -61.520 Base-Backbone interact. energy: -0.276 local terms energy: -59.973536 where: bonds (distance) C4'-P energy: -10.168 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -4.003 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: 334 Temperature: 1.350000 Total energy: -232.836499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.836499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.746849 (E_RNA) where: Base-Base interactions energy: -166.910 where: short stacking energy: -59.823 Base-Backbone interact. energy: -0.255 local terms energy: -69.582030 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. 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: -335.165618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.165618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.210130 (E_RNA) where: Base-Base interactions energy: -234.128 where: short stacking energy: -98.284 Base-Backbone interact. energy: -1.157 local terms energy: -99.924790 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -333.003792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.082861 (E_RNA) where: Base-Base interactions energy: -236.732 where: short stacking energy: -94.570 Base-Backbone interact. energy: -0.641 local terms energy: -95.709929 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -302.697508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.697508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.801392 (E_RNA) where: Base-Base interactions energy: -213.578 where: short stacking energy: -83.651 Base-Backbone interact. energy: 0.373 local terms energy: -89.597355 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -23.226 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: 4 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -303.522255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.522255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.695028 (E_RNA) where: Base-Base interactions energy: -208.115 where: short stacking energy: -80.861 Base-Backbone interact. energy: -1.066 local terms energy: -94.514170 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -21.675 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: 335 Temperature: 1.157143 Total energy: -285.004196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.004196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.117082 (E_RNA) where: Base-Base interactions energy: -210.229 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.030 local terms energy: -74.857722 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -13.671 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: 2 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -286.826349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.826349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.863761 (E_RNA) where: Base-Base interactions energy: -206.861 where: short stacking energy: -82.037 Base-Backbone interact. energy: 0.307 local terms energy: -80.309801 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -247.435008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.435008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.588867 (E_RNA) where: Base-Base interactions energy: -174.157 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.029 local terms energy: -73.403004 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -7.719 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: 335 Temperature: 1.350000 Total energy: -241.641641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.641641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.529211 (E_RNA) where: Base-Base interactions energy: -167.607 where: short stacking energy: -67.292 Base-Backbone interact. energy: -0.931 local terms energy: -78.991551 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 5.888 (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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -336.005347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.005347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.154442 (E_RNA) where: Base-Base interactions energy: -237.333 where: short stacking energy: -96.423 Base-Backbone interact. energy: -0.990 local terms energy: -97.831429 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -314.264693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.264693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.273370 (E_RNA) where: Base-Base interactions energy: -226.642 where: short stacking energy: -76.731 Base-Backbone interact. energy: -0.385 local terms energy: -87.245880 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -312.760309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.760309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.936357 (E_RNA) where: Base-Base interactions energy: -216.852 where: short stacking energy: -95.781 Base-Backbone interact. energy: 4.972 local terms energy: -101.055802 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -300.109840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.109840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.160994 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -81.995 Base-Backbone interact. energy: -0.438 local terms energy: -86.011850 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -284.993694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.993694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.039180 (E_RNA) where: Base-Base interactions energy: -201.749 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.365 local terms energy: -82.925378 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -284.688174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.688174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.699991 (E_RNA) where: Base-Base interactions energy: -205.139 where: short stacking energy: -76.794 Base-Backbone interact. energy: 1.629 local terms energy: -81.189544 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -17.351 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: 6 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -244.832558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.832558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.103880 (E_RNA) where: Base-Base interactions energy: -175.928 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.330 local terms energy: -69.845984 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -241.027774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.027774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.657316 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -65.009 Base-Backbone interact. energy: 4.200 local terms energy: -68.751527 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -333.338612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.338612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.435073 (E_RNA) where: Base-Base interactions energy: -242.054 where: short stacking energy: -97.453 Base-Backbone interact. energy: -0.677 local terms energy: -90.704023 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -24.711 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: 5 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -319.806200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.806200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.848342 (E_RNA) where: Base-Base interactions energy: -233.930 where: short stacking energy: -75.194 Base-Backbone interact. energy: -0.127 local terms energy: -85.791640 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -305.501945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.501945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.548928 (E_RNA) where: Base-Base interactions energy: -212.050 where: short stacking energy: -85.581 Base-Backbone interact. energy: -0.719 local terms energy: -92.779861 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -20.600 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: 4 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -297.188072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.188072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.258083 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -81.808 Base-Backbone interact. energy: -0.227 local terms energy: -82.862905 where: bonds (distance) C4'-P energy: -8.676 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -286.604154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.604154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.631786 (E_RNA) where: Base-Base interactions energy: -195.200 where: short stacking energy: -68.253 Base-Backbone interact. energy: 0.006 local terms energy: -91.437376 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -20.748 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: 1 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -291.526033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.526033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.639041 (E_RNA) where: Base-Base interactions energy: -205.453 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.679 local terms energy: -85.507129 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -225.054076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.054076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.648394 (E_RNA) where: Base-Base interactions energy: -157.776 where: short stacking energy: -63.706 Base-Backbone interact. energy: -0.587 local terms energy: -70.284662 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 3.594 (S_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: 337 Temperature: 1.350000 Total energy: -243.071410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.071410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.669875 (E_RNA) where: Base-Base interactions energy: -173.279 where: short stacking energy: -62.627 Base-Backbone interact. energy: -0.226 local terms energy: -70.164936 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -9.537 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -325.535458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.535458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.750298 (E_RNA) where: Base-Base interactions energy: -232.986 where: short stacking energy: -83.688 Base-Backbone interact. energy: 0.288 local terms energy: -93.052101 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -323.772638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.772638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.821975 (E_RNA) where: Base-Base interactions energy: -225.301 where: short stacking energy: -89.274 Base-Backbone interact. energy: -0.848 local terms energy: -97.672740 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -23.606 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: 338 Temperature: 1.028571 Total energy: -314.647947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.647947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.954561 (E_RNA) where: Base-Base interactions energy: -219.409 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.882 local terms energy: -94.663875 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -296.768263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.768263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.187264 (E_RNA) where: Base-Base interactions energy: -212.986 where: short stacking energy: -83.658 Base-Backbone interact. energy: 0.021 local terms energy: -84.221770 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -299.742516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.742516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.864836 (E_RNA) where: Base-Base interactions energy: -226.089 where: short stacking energy: -88.313 Base-Backbone interact. energy: -0.809 local terms energy: -72.967030 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -273.730580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.730580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.000137 (E_RNA) where: Base-Base interactions energy: -183.137 where: short stacking energy: -66.501 Base-Backbone interact. energy: 1.835 local terms energy: -92.697647 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -258.907895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.907895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.102473 (E_RNA) where: Base-Base interactions energy: -194.545 where: short stacking energy: -72.462 Base-Backbone interact. energy: 4.779 local terms energy: -69.336705 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -204.685644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.685644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.523342 (E_RNA) where: Base-Base interactions energy: -141.203 where: short stacking energy: -50.675 Base-Backbone interact. energy: -0.464 local terms energy: -64.856762 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -323.600020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.600020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.606109 (E_RNA) where: Base-Base interactions energy: -231.272 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.360 local terms energy: -91.974093 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -341.748884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.748884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.810200 (E_RNA) where: Base-Base interactions energy: -237.802 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.805 local terms energy: -103.203892 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -26.356 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: 339 Temperature: 1.028571 Total energy: -316.788738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.788738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.110716 (E_RNA) where: Base-Base interactions energy: -229.738 where: short stacking energy: -91.071 Base-Backbone interact. energy: -0.210 local terms energy: -87.162519 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -307.305252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.305252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.323561 (E_RNA) where: Base-Base interactions energy: -221.304 where: short stacking energy: -83.697 Base-Backbone interact. energy: -0.624 local terms energy: -85.395576 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -18.046 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: 339 Temperature: 1.157143 Total energy: -294.299701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.299701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.039421 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -77.522 Base-Backbone interact. energy: -1.474 local terms energy: -89.433501 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -276.528691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.528691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.757341 (E_RNA) where: Base-Base interactions energy: -196.983 where: short stacking energy: -74.584 Base-Backbone interact. energy: 1.630 local terms energy: -81.404633 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -18.303 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -254.740365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.740365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.169809 (E_RNA) where: Base-Base interactions energy: -183.928 where: short stacking energy: -67.002 Base-Backbone interact. energy: 1.749 local terms energy: -72.990772 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -18.040 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: 339 Temperature: 1.350000 Total energy: -202.668212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.668212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.465818 (E_RNA) where: Base-Base interactions energy: -152.491 where: short stacking energy: -60.998 Base-Backbone interact. energy: -0.475 local terms energy: -51.499906 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -0.110 tors. eta vs tors. theta energy: -7.654 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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -338.552956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.552956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.639629 (E_RNA) where: Base-Base interactions energy: -242.746 where: short stacking energy: -99.109 Base-Backbone interact. energy: 0.867 local terms energy: -96.760850 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -319.515936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.515936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.646945 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -87.841 Base-Backbone interact. energy: -0.990 local terms energy: -94.912577 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -20.784 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: 1 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -305.888535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.888535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.311539 (E_RNA) where: Base-Base interactions energy: -208.743 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.636 local terms energy: -96.933071 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -310.808705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.808705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.979488 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -96.805 Base-Backbone interact. energy: 0.679 local terms energy: -82.556434 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -261.634060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.634060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.992934 (E_RNA) where: Base-Base interactions energy: -185.052 where: short stacking energy: -59.671 Base-Backbone interact. energy: 0.279 local terms energy: -77.220175 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -17.660 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: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -292.019716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.019716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.238890 (E_RNA) where: Base-Base interactions energy: -205.150 where: short stacking energy: -77.229 Base-Backbone interact. energy: 0.589 local terms energy: -87.678209 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -214.201626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.201626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564642 (E_RNA) where: Base-Base interactions energy: -144.483 where: short stacking energy: -52.801 Base-Backbone interact. energy: -0.577 local terms energy: -69.504713 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -245.998448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.998448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.040562 (E_RNA) where: Base-Base interactions energy: -178.762 where: short stacking energy: -66.908 Base-Backbone interact. energy: 0.066 local terms energy: -67.345312 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -9.007 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -332.810626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.810626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.827226 (E_RNA) where: Base-Base interactions energy: -234.169 where: short stacking energy: -99.562 Base-Backbone interact. energy: 0.021 local terms energy: -98.679054 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -25.610 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: 341 Temperature: 0.964286 Total energy: -328.799609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.799609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.891735 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -87.552 Base-Backbone interact. energy: -0.436 local terms energy: -91.972461 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -22.105 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: 1 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -305.195673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.195673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.204280 (E_RNA) where: Base-Base interactions energy: -220.589 where: short stacking energy: -83.299 Base-Backbone interact. energy: -0.355 local terms energy: -84.259881 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -311.022655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.022655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.200523 (E_RNA) where: Base-Base interactions energy: -223.677 where: short stacking energy: -84.241 Base-Backbone interact. energy: -0.836 local terms energy: -86.687594 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -284.889879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.889879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.212380 (E_RNA) where: Base-Base interactions energy: -205.386 where: short stacking energy: -80.977 Base-Backbone interact. energy: 1.692 local terms energy: -81.519004 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -15.900 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -298.439047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.439047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.988892 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -93.585 Base-Backbone interact. energy: -0.218 local terms energy: -89.575157 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -240.280329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.280329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.770301 (E_RNA) where: Base-Base interactions energy: -173.740 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.396 local terms energy: -67.634565 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -11.658 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -258.522451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.522451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.647004 (E_RNA) where: Base-Base interactions energy: -183.677 where: short stacking energy: -67.933 Base-Backbone interact. energy: -0.060 local terms energy: -74.909745 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -321.744539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.744539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.148532 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.637 local terms energy: -90.495944 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -334.395220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.395220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.439077 (E_RNA) where: Base-Base interactions energy: -243.085 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.496 local terms energy: -90.857445 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -23.726 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: 342 Temperature: 1.028571 Total energy: -324.883766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.883766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.019328 (E_RNA) where: Base-Base interactions energy: -231.525 where: short stacking energy: -86.972 Base-Backbone interact. energy: -0.541 local terms energy: -92.953628 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -21.258 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: 342 Temperature: 1.092857 Total energy: -293.870978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.870978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.883983 (E_RNA) where: Base-Base interactions energy: -213.216 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.462 local terms energy: -80.206532 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -313.582409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.582409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.585719 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -93.287 Base-Backbone interact. energy: -0.384 local terms energy: -90.987531 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -268.527100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.527100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.168476 (E_RNA) where: Base-Base interactions energy: -189.994 where: short stacking energy: -71.720 Base-Backbone interact. energy: 1.825 local terms energy: -80.999479 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -19.633 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: 2 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -266.015501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.015501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.273352 (E_RNA) where: Base-Base interactions energy: -193.771 where: short stacking energy: -68.988 Base-Backbone interact. energy: 2.647 local terms energy: -75.148657 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -223.635076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.635076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.928452 (E_RNA) where: Base-Base interactions energy: -155.815 where: short stacking energy: -72.946 Base-Backbone interact. energy: -0.393 local terms energy: -72.720349 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -337.406785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.406785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.425192 (E_RNA) where: Base-Base interactions energy: -242.845 where: short stacking energy: -96.900 Base-Backbone interact. energy: -1.179 local terms energy: -93.400845 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -332.213269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.213269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.321772 (E_RNA) where: Base-Base interactions energy: -238.199 where: short stacking energy: -96.863 Base-Backbone interact. energy: -0.420 local terms energy: -93.702457 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -317.605616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.605616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.788770 (E_RNA) where: Base-Base interactions energy: -228.678 where: short stacking energy: -87.847 Base-Backbone interact. energy: -1.346 local terms energy: -87.765258 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -306.598608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.598608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.819906 (E_RNA) where: Base-Base interactions energy: -219.431 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.489 local terms energy: -86.900023 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -25.523 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -304.342860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.342860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.549057 (E_RNA) where: Base-Base interactions energy: -221.871 where: short stacking energy: -85.805 Base-Backbone interact. energy: -1.054 local terms energy: -81.623975 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -20.796 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: 2 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -255.512446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.512446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.057516 (E_RNA) where: Base-Base interactions energy: -176.373 where: short stacking energy: -63.281 Base-Backbone interact. energy: 1.888 local terms energy: -81.572458 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -265.801184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.801184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.015196 (E_RNA) where: Base-Base interactions energy: -191.734 where: short stacking energy: -66.328 Base-Backbone interact. energy: -0.620 local terms energy: -73.662086 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -17.419 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -207.370395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.370395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.794197 (E_RNA) where: Base-Base interactions energy: -146.947 where: short stacking energy: -67.241 Base-Backbone interact. energy: -0.534 local terms energy: -64.312616 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 4.424 (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: 344 Temperature: 0.900000 Total energy: -334.810925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.810925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.042178 (E_RNA) where: Base-Base interactions energy: -243.089 where: short stacking energy: -94.245 Base-Backbone interact. energy: -0.062 local terms energy: -91.891058 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -327.388979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.388979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.396881 (E_RNA) where: Base-Base interactions energy: -231.969 where: short stacking energy: -95.073 Base-Backbone interact. energy: -0.357 local terms energy: -95.071139 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -23.072 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: 3 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -315.809945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.809945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.859280 (E_RNA) where: Base-Base interactions energy: -222.577 where: short stacking energy: -89.001 Base-Backbone interact. energy: 0.326 local terms energy: -93.608441 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -313.063176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.063176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.205189 (E_RNA) where: Base-Base interactions energy: -227.474 where: short stacking energy: -94.155 Base-Backbone interact. energy: 1.828 local terms energy: -87.559400 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -305.765108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.765108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.990936 (E_RNA) where: Base-Base interactions energy: -216.257 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.215 local terms energy: -89.518968 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -249.489221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.489221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.489221 (E_RNA) where: Base-Base interactions energy: -189.758 where: short stacking energy: -67.812 Base-Backbone interact. energy: -0.162 local terms energy: -59.569423 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -283.362019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.362019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.519621 (E_RNA) where: Base-Base interactions energy: -196.793 where: short stacking energy: -75.423 Base-Backbone interact. energy: 1.173 local terms energy: -87.899069 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -208.929997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.929997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.048570 (E_RNA) where: Base-Base interactions energy: -146.462 where: short stacking energy: -61.396 Base-Backbone interact. energy: -0.290 local terms energy: -68.295921 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -6.832 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -340.192572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.192572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.244585 (E_RNA) where: Base-Base interactions energy: -237.509 where: short stacking energy: -94.207 Base-Backbone interact. energy: -0.547 local terms energy: -102.187648 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -309.744177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.744177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.979384 (E_RNA) where: Base-Base interactions energy: -214.783 where: short stacking energy: -87.779 Base-Backbone interact. energy: -0.857 local terms energy: -94.339150 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -319.070030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.070030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.116433 (E_RNA) where: Base-Base interactions energy: -226.186 where: short stacking energy: -84.174 Base-Backbone interact. energy: -1.699 local terms energy: -91.231135 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -19.126 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: 345 Temperature: 1.092857 Total energy: -316.275660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.275660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.471054 (E_RNA) where: Base-Base interactions energy: -221.640 where: short stacking energy: -82.739 Base-Backbone interact. energy: 0.690 local terms energy: -95.521465 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -24.035 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: 1 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -285.301209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.301209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.728103 (E_RNA) where: Base-Base interactions energy: -206.254 where: short stacking energy: -65.092 Base-Backbone interact. energy: -0.544 local terms energy: -78.930380 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -273.128191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.128191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.196891 (E_RNA) where: Base-Base interactions energy: -189.095 where: short stacking energy: -73.866 Base-Backbone interact. energy: 0.552 local terms energy: -84.653843 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -232.190146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.190146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.641143 (E_RNA) where: Base-Base interactions energy: -162.069 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.243 local terms energy: -70.329147 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -13.559 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -209.957686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.957686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.216056 (E_RNA) where: Base-Base interactions energy: -156.447 where: short stacking energy: -60.304 Base-Backbone interact. energy: -0.362 local terms energy: -54.407280 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -10.902 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -337.737031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.737031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.791893 (E_RNA) where: Base-Base interactions energy: -243.973 where: short stacking energy: -100.436 Base-Backbone interact. energy: -0.373 local terms energy: -93.446128 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -27.704 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -337.851647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.851647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.932292 (E_RNA) where: Base-Base interactions energy: -238.320 where: short stacking energy: -92.183 Base-Backbone interact. energy: -1.105 local terms energy: -98.507837 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -324.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.639370 (E_RNA) where: Base-Base interactions energy: -228.047 where: short stacking energy: -91.139 Base-Backbone interact. energy: 1.077 local terms energy: -97.669885 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -23.520 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: 5 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -307.055073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.055073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.144645 (E_RNA) where: Base-Base interactions energy: -222.699 where: short stacking energy: -87.455 Base-Backbone interact. energy: -0.441 local terms energy: -84.004725 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -19.700 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: 1 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -296.538001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.538001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.652716 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -71.389 Base-Backbone interact. energy: 0.774 local terms energy: -85.909938 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -266.936438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.936438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.135687 (E_RNA) where: Base-Base interactions energy: -181.840 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.672 local terms energy: -84.623966 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -210.223829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.223829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.736643 (E_RNA) where: Base-Base interactions energy: -147.235 where: short stacking energy: -49.995 Base-Backbone interact. energy: 1.517 local terms energy: -66.018853 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -236.595432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.595432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.906225 (E_RNA) where: Base-Base interactions energy: -169.448 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.247 local terms energy: -67.210784 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -9.556 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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -339.200838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.200838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.227266 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -97.733 Base-Backbone interact. energy: -0.387 local terms energy: -98.335357 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -27.613 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: 8 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -333.812654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.812654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.909271 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -97.234 Base-Backbone interact. energy: -0.395 local terms energy: -95.929219 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -24.642 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: 4 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -316.477385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.477385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.735904 (E_RNA) where: Base-Base interactions energy: -229.977 where: short stacking energy: -92.710 Base-Backbone interact. energy: 0.252 local terms energy: -87.011482 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -19.788 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: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -312.347613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.347613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.492675 (E_RNA) where: Base-Base interactions energy: -220.209 where: short stacking energy: -84.473 Base-Backbone interact. energy: -0.638 local terms energy: -91.645625 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -305.383903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.383903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.494480 (E_RNA) where: Base-Base interactions energy: -227.704 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.409 local terms energy: -77.381324 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -21.540 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: 7 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -281.506006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.506006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.543852 (E_RNA) where: Base-Base interactions energy: -206.532 where: short stacking energy: -83.525 Base-Backbone interact. energy: 3.100 local terms energy: -78.111793 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -200.532183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.532183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608203 (E_RNA) where: Base-Base interactions energy: -142.337 where: short stacking energy: -50.621 Base-Backbone interact. energy: -0.446 local terms energy: -62.825103 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -225.259201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.259201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.814775 (E_RNA) where: Base-Base interactions energy: -173.116 where: short stacking energy: -63.041 Base-Backbone interact. energy: 0.122 local terms energy: -57.820947 where: bonds (distance) C4'-P energy: -6.941 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -333.207840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.207840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.287127 (E_RNA) where: Base-Base interactions energy: -234.994 where: short stacking energy: -95.229 Base-Backbone interact. energy: -1.198 local terms energy: -97.095116 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -26.708 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: 8 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -324.883487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.883487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.946947 (E_RNA) where: Base-Base interactions energy: -233.368 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.959 local terms energy: -90.620515 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -321.545071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.545071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.614425 (E_RNA) where: Base-Base interactions energy: -226.303 where: short stacking energy: -89.532 Base-Backbone interact. energy: 0.003 local terms energy: -95.314491 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -23.218 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -320.268880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.268880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.321395 (E_RNA) where: Base-Base interactions energy: -231.019 where: short stacking energy: -86.417 Base-Backbone interact. energy: 1.518 local terms energy: -90.819987 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -23.370 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: 348 Temperature: 1.157143 Total energy: -292.639643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.639643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.818747 (E_RNA) where: Base-Base interactions energy: -213.151 where: short stacking energy: -76.760 Base-Backbone interact. energy: 0.332 local terms energy: -79.999971 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -16.741 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: 348 Temperature: 1.221429 Total energy: -271.444927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.444927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673890 (E_RNA) where: Base-Base interactions energy: -203.784 where: short stacking energy: -71.621 Base-Backbone interact. energy: 1.096 local terms energy: -68.986364 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -16.581 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: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -241.677673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.677673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.185582 (E_RNA) where: Base-Base interactions energy: -165.493 where: short stacking energy: -57.816 Base-Backbone interact. energy: 0.418 local terms energy: -77.110822 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -217.004858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.004858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.356426 (E_RNA) where: Base-Base interactions energy: -151.751 where: short stacking energy: -55.795 Base-Backbone interact. energy: 2.309 local terms energy: -70.913901 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -333.394533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.394533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.416258 (E_RNA) where: Base-Base interactions energy: -236.050 where: short stacking energy: -97.789 Base-Backbone interact. energy: -0.372 local terms energy: -96.993481 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -319.588859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.588859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.607460 (E_RNA) where: Base-Base interactions energy: -234.342 where: short stacking energy: -90.503 Base-Backbone interact. energy: -0.448 local terms energy: -84.817246 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -22.051 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: 8 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -334.095702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.095702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.272205 (E_RNA) where: Base-Base interactions energy: -239.799 where: short stacking energy: -91.961 Base-Backbone interact. energy: -0.592 local terms energy: -93.880265 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -311.118191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.118191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.524209 (E_RNA) where: Base-Base interactions energy: -230.611 where: short stacking energy: -84.363 Base-Backbone interact. energy: -0.590 local terms energy: -80.323642 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -24.952 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: 5 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -291.278331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.278331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.510043 (E_RNA) where: Base-Base interactions energy: -218.682 where: short stacking energy: -80.897 Base-Backbone interact. energy: -0.962 local terms energy: -71.865888 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -18.736 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: 7 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -270.952378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.952378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.103119 (E_RNA) where: Base-Base interactions energy: -196.770 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.210 local terms energy: -74.123689 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -260.705271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.705271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.877448 (E_RNA) where: Base-Base interactions energy: -182.136 where: short stacking energy: -66.826 Base-Backbone interact. energy: 1.001 local terms energy: -79.743141 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -13.006 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -215.108176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.108176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.572396 (E_RNA) where: Base-Base interactions energy: -148.875 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.815 local terms energy: -65.882208 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -12.610 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -331.820177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.820177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.954516 (E_RNA) where: Base-Base interactions energy: -239.108 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.300 local terms energy: -92.546394 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -321.445600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.445600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.580262 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -91.796 Base-Backbone interact. energy: -0.405 local terms energy: -96.565362 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -333.795806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.795806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.828922 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -92.923 Base-Backbone interact. energy: -0.609 local terms energy: -95.495068 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -25.279 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: 4 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -326.423849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.423849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.488067 (E_RNA) where: Base-Base interactions energy: -242.630 where: short stacking energy: -94.855 Base-Backbone interact. energy: -1.177 local terms energy: -82.680990 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -273.642807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.642807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.688906 (E_RNA) where: Base-Base interactions energy: -186.204 where: short stacking energy: -68.437 Base-Backbone interact. energy: -0.161 local terms energy: -87.323132 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -17.428 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: 5 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -295.381877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.381877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.395440 (E_RNA) where: Base-Base interactions energy: -213.032 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.497 local terms energy: -81.866684 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -9.797 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -225.968233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.968233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.109021 (E_RNA) where: Base-Base interactions energy: -161.711 where: short stacking energy: -56.025 Base-Backbone interact. energy: 0.097 local terms energy: -65.495085 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -252.099674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.099674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.282972 (E_RNA) where: Base-Base interactions energy: -186.668 where: short stacking energy: -70.133 Base-Backbone interact. energy: 1.347 local terms energy: -66.962066 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -331.529322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.529322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.934710 (E_RNA) where: Base-Base interactions energy: -241.276 where: short stacking energy: -90.048 Base-Backbone interact. energy: 0.689 local terms energy: -91.347569 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -21.128 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -327.677328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.677328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.714087 (E_RNA) where: Base-Base interactions energy: -228.892 where: short stacking energy: -94.037 Base-Backbone interact. energy: -1.288 local terms energy: -97.533901 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -27.981 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: 3 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -330.159277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.159277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.194931 (E_RNA) where: Base-Base interactions energy: -240.423 where: short stacking energy: -95.283 Base-Backbone interact. energy: -0.435 local terms energy: -89.337586 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -312.291960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.291960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.586636 (E_RNA) where: Base-Base interactions energy: -222.052 where: short stacking energy: -83.162 Base-Backbone interact. energy: -0.353 local terms energy: -90.181860 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -274.849641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.849641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.210569 (E_RNA) where: Base-Base interactions energy: -202.853 where: short stacking energy: -79.267 Base-Backbone interact. energy: -0.575 local terms energy: -71.782006 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -307.879997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.879997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.075797 (E_RNA) where: Base-Base interactions energy: -219.510 where: short stacking energy: -88.474 Base-Backbone interact. energy: -1.044 local terms energy: -87.522252 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -222.419658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.419658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.789785 (E_RNA) where: Base-Base interactions energy: -153.682 where: short stacking energy: -58.561 Base-Backbone interact. energy: -0.386 local terms energy: -73.721137 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -234.142484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.142484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.323799 (E_RNA) where: Base-Base interactions energy: -160.708 where: short stacking energy: -57.365 Base-Backbone interact. energy: 0.357 local terms energy: -74.972981 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -340.589791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.589791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.660357 (E_RNA) where: Base-Base interactions energy: -248.738 where: short stacking energy: -96.048 Base-Backbone interact. energy: -1.021 local terms energy: -90.901104 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -322.567949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.567949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.607143 (E_RNA) where: Base-Base interactions energy: -226.536 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.726 local terms energy: -95.345716 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -327.721422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.721422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.768504 (E_RNA) where: Base-Base interactions energy: -227.860 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.503 local terms energy: -99.406026 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -26.455 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: 4 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -298.830208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.830208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.997901 (E_RNA) where: Base-Base interactions energy: -216.553 where: short stacking energy: -87.307 Base-Backbone interact. energy: 0.588 local terms energy: -83.032919 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -18.953 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: 5 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -311.255754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.255754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.788464 (E_RNA) where: Base-Base interactions energy: -224.418 where: short stacking energy: -92.162 Base-Backbone interact. energy: -1.364 local terms energy: -86.006115 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -271.534788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.534788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.799695 (E_RNA) where: Base-Base interactions energy: -189.993 where: short stacking energy: -70.522 Base-Backbone interact. energy: 1.752 local terms energy: -83.559564 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -16.443 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: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -264.653202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.653202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.920754 (E_RNA) where: Base-Base interactions energy: -180.775 where: short stacking energy: -66.971 Base-Backbone interact. energy: -0.220 local terms energy: -83.925331 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -227.478581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.478581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.906309 (E_RNA) where: Base-Base interactions energy: -156.409 where: short stacking energy: -54.501 Base-Backbone interact. energy: -1.467 local terms energy: -73.030103 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -340.276536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.276536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.297840 (E_RNA) where: Base-Base interactions energy: -244.940 where: short stacking energy: -99.090 Base-Backbone interact. energy: 0.179 local terms energy: -95.536754 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -332.800007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.800007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.869264 (E_RNA) where: Base-Base interactions energy: -233.328 where: short stacking energy: -88.696 Base-Backbone interact. energy: 0.332 local terms energy: -99.872760 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -324.103094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.103094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.155124 (E_RNA) where: Base-Base interactions energy: -233.848 where: short stacking energy: -92.615 Base-Backbone interact. energy: 0.682 local terms energy: -90.988945 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -313.777563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.777563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.027826 (E_RNA) where: Base-Base interactions energy: -228.452 where: short stacking energy: -90.630 Base-Backbone interact. energy: -0.187 local terms energy: -85.389081 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -307.882003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.882003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.991190 (E_RNA) where: Base-Base interactions energy: -233.179 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.170 local terms energy: -74.642406 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -5.229 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -19.942 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: 2 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -249.986472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.986472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.307430 (E_RNA) where: Base-Base interactions energy: -171.896 where: short stacking energy: -61.637 Base-Backbone interact. energy: 0.552 local terms energy: -78.963329 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -264.445121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.445121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.527150 (E_RNA) where: Base-Base interactions energy: -190.112 where: short stacking energy: -65.869 Base-Backbone interact. energy: -0.284 local terms energy: -74.131221 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -208.086514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.086514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.033457 (E_RNA) where: Base-Base interactions energy: -143.067 where: short stacking energy: -59.989 Base-Backbone interact. energy: -0.201 local terms energy: -71.764873 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 6.947 (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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -333.246256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.246256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.278738 (E_RNA) where: Base-Base interactions energy: -237.141 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.256 local terms energy: -95.882346 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -321.598373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.598373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.650331 (E_RNA) where: Base-Base interactions energy: -243.350 where: short stacking energy: -95.939 Base-Backbone interact. energy: 0.737 local terms energy: -79.037317 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -21.394 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: 354 Temperature: 1.028571 Total energy: -312.620380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.620380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.814779 (E_RNA) where: Base-Base interactions energy: -217.528 where: short stacking energy: -87.379 Base-Backbone interact. energy: 0.260 local terms energy: -95.547231 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -20.584 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: 3 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -312.027689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.027689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.189912 (E_RNA) where: Base-Base interactions energy: -228.548 where: short stacking energy: -87.528 Base-Backbone interact. energy: 0.115 local terms energy: -83.757720 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -308.681706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.681706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.089286 (E_RNA) where: Base-Base interactions energy: -220.387 where: short stacking energy: -81.888 Base-Backbone interact. energy: -0.815 local terms energy: -87.886949 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -254.323905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.323905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.937344 (E_RNA) where: Base-Base interactions energy: -182.786 where: short stacking energy: -69.398 Base-Backbone interact. energy: -0.560 local terms energy: -71.591517 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -265.811508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.811508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.895567 (E_RNA) where: Base-Base interactions energy: -194.408 where: short stacking energy: -65.083 Base-Backbone interact. energy: 0.077 local terms energy: -71.564460 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -223.497916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.497916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.063662 (E_RNA) where: Base-Base interactions energy: -148.766 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.883 local terms energy: -79.414669 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 5.566 (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: 355 Temperature: 0.900000 Total energy: -335.879432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.879432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.926809 (E_RNA) where: Base-Base interactions energy: -237.982 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.737 local terms energy: -97.207195 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -324.851896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.851896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.148614 (E_RNA) where: Base-Base interactions energy: -231.572 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.114 local terms energy: -93.463123 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -26.637 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: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -315.009915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.009915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.316627 (E_RNA) where: Base-Base interactions energy: -228.356 where: short stacking energy: -82.921 Base-Backbone interact. energy: -1.378 local terms energy: -85.581916 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -19.320 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: 5 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -303.738883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.738883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.801328 (E_RNA) where: Base-Base interactions energy: -218.513 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.901 local terms energy: -84.387417 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -314.733464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.733464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.878717 (E_RNA) where: Base-Base interactions energy: -229.983 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.339 local terms energy: -84.557576 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -21.467 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: 7 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -271.703632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.703632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.806389 (E_RNA) where: Base-Base interactions energy: -189.509 where: short stacking energy: -73.041 Base-Backbone interact. energy: 0.682 local terms energy: -82.979076 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -252.296104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.296104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.335213 (E_RNA) where: Base-Base interactions energy: -183.475 where: short stacking energy: -62.214 Base-Backbone interact. energy: -0.386 local terms energy: -68.474722 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -221.817067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.817067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.243197 (E_RNA) where: Base-Base interactions energy: -152.439 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.451 local terms energy: -72.352581 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -331.515847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.515847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.965683 (E_RNA) where: Base-Base interactions energy: -231.585 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.422 local terms energy: -99.958327 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -26.282 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -317.330288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.330288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.426518 (E_RNA) where: Base-Base interactions energy: -224.804 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.110 local terms energy: -92.512712 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -23.332 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: 1 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -306.751251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.751251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.795559 (E_RNA) where: Base-Base interactions energy: -221.416 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.496 local terms energy: -84.883982 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.779 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: 5 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -299.675624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.675624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.466538 (E_RNA) where: Base-Base interactions energy: -211.519 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.525 local terms energy: -88.422703 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -315.752213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.752213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.840016 (E_RNA) where: Base-Base interactions energy: -227.381 where: short stacking energy: -91.621 Base-Backbone interact. energy: -0.516 local terms energy: -87.943031 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -8.367 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -269.917715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.917715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.115409 (E_RNA) where: Base-Base interactions energy: -195.433 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.862 local terms energy: -73.819680 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -17.922 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: 2 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -251.352543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.352543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.580112 (E_RNA) where: Base-Base interactions energy: -185.533 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.416 local terms energy: -65.631135 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -9.235 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -218.791149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.791149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.257206 (E_RNA) where: Base-Base interactions energy: -152.272 where: short stacking energy: -63.503 Base-Backbone interact. energy: 0.206 local terms energy: -72.191339 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 5.466 (S_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: 357 Temperature: 0.900000 Total energy: -339.395002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.395002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.661627 (E_RNA) where: Base-Base interactions energy: -237.924 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.661 local terms energy: -101.076513 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -321.446616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.446616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.452305 (E_RNA) where: Base-Base interactions energy: -222.118 where: short stacking energy: -79.732 Base-Backbone interact. energy: -1.402 local terms energy: -97.931791 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -301.081139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.081139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.257741 (E_RNA) where: Base-Base interactions energy: -214.530 where: short stacking energy: -79.181 Base-Backbone interact. energy: 0.139 local terms energy: -86.866176 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -296.151865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.151865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.289626 (E_RNA) where: Base-Base interactions energy: -210.585 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.822 local terms energy: -84.883449 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -296.720906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.720906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.816860 (E_RNA) where: Base-Base interactions energy: -220.389 where: short stacking energy: -85.560 Base-Backbone interact. energy: -0.405 local terms energy: -76.023543 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -19.404 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: 2 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -278.685678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.685678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.828791 (E_RNA) where: Base-Base interactions energy: -193.685 where: short stacking energy: -72.416 Base-Backbone interact. energy: -1.698 local terms energy: -83.446010 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -16.455 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: 357 Temperature: 1.285714 Total energy: -264.577451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.577451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.609873 (E_RNA) where: Base-Base interactions energy: -192.833 where: short stacking energy: -72.617 Base-Backbone interact. energy: 2.765 local terms energy: -74.541611 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -223.713960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.713960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.227703 (E_RNA) where: Base-Base interactions energy: -166.518 where: short stacking energy: -62.203 Base-Backbone interact. energy: 0.695 local terms energy: -59.404203 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. 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: -330.536686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.536686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.717166 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -90.001 Base-Backbone interact. energy: -0.651 local terms energy: -99.426037 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -22.866 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: 4 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -330.139391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.139391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.288836 (E_RNA) where: Base-Base interactions energy: -233.829 where: short stacking energy: -92.003 Base-Backbone interact. energy: 0.499 local terms energy: -96.958600 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -305.273295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.273295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.273295 (E_RNA) where: Base-Base interactions energy: -217.109 where: short stacking energy: -83.897 Base-Backbone interact. energy: -0.615 local terms energy: -87.548955 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -306.667884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.667884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.715417 (E_RNA) where: Base-Base interactions energy: -221.064 where: short stacking energy: -87.821 Base-Backbone interact. energy: -0.191 local terms energy: -85.461175 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -320.878020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.878020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.878020 (E_RNA) where: Base-Base interactions energy: -235.112 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.186 local terms energy: -85.580570 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -246.976108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.976108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.182714 (E_RNA) where: Base-Base interactions energy: -185.346 where: short stacking energy: -66.581 Base-Backbone interact. energy: 1.946 local terms energy: -63.783351 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -15.204 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: 7 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -251.336484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.336484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.592689 (E_RNA) where: Base-Base interactions energy: -178.725 where: short stacking energy: -65.189 Base-Backbone interact. energy: 0.843 local terms energy: -73.710434 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -14.346 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: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -215.824573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.824573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.444596 (E_RNA) where: Base-Base interactions energy: -146.354 where: short stacking energy: -52.072 Base-Backbone interact. energy: -0.680 local terms energy: -71.410759 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 2.620 (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: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -327.323473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.323473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.409756 (E_RNA) where: Base-Base interactions energy: -224.028 where: short stacking energy: -85.450 Base-Backbone interact. energy: -1.354 local terms energy: -102.028335 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -24.347 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: 359 Temperature: 0.964286 Total energy: -337.300675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.300675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.422006 (E_RNA) where: Base-Base interactions energy: -233.759 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.585 local terms energy: -103.077961 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -24.131 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: 359 Temperature: 1.028571 Total energy: -311.669750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.669750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.861136 (E_RNA) where: Base-Base interactions energy: -209.834 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.532 local terms energy: -101.494715 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -20.729 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: 3 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -320.380008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.380008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.636837 (E_RNA) where: Base-Base interactions energy: -229.148 where: short stacking energy: -94.271 Base-Backbone interact. energy: -0.516 local terms energy: -90.972861 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -308.182998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.182998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.423752 (E_RNA) where: Base-Base interactions energy: -225.645 where: short stacking energy: -84.771 Base-Backbone interact. energy: 0.079 local terms energy: -82.857665 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -254.426319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.426319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.664157 (E_RNA) where: Base-Base interactions energy: -175.393 where: short stacking energy: -65.130 Base-Backbone interact. energy: -0.110 local terms energy: -79.161769 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -11.245 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: 2 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -259.570744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.570744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.859525 (E_RNA) where: Base-Base interactions energy: -181.083 where: short stacking energy: -71.181 Base-Backbone interact. energy: 2.100 local terms energy: -80.876901 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -215.626984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.626984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.611531 (E_RNA) where: Base-Base interactions energy: -150.822 where: short stacking energy: -57.999 Base-Backbone interact. energy: -1.043 local terms energy: -68.746139 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 4.985 (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: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -340.089595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.089595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.098313 (E_RNA) where: Base-Base interactions energy: -241.230 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.757 local terms energy: -98.111366 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -331.092885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.092885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.211199 (E_RNA) where: Base-Base interactions energy: -240.573 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.374 local terms energy: -90.264372 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -25.493 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: 360 Temperature: 1.028571 Total energy: -322.070628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.075762 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.657 local terms energy: -90.223735 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -26.452 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: 1 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -317.625288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.625288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.710161 (E_RNA) where: Base-Base interactions energy: -224.222 where: short stacking energy: -84.044 Base-Backbone interact. energy: -0.222 local terms energy: -93.265990 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -22.406 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: 360 Temperature: 1.157143 Total energy: -259.930797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.930797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.988548 (E_RNA) where: Base-Base interactions energy: -179.582 where: short stacking energy: -66.836 Base-Backbone interact. energy: -0.440 local terms energy: -79.966798 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -15.211 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: 5 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -300.358467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.358467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.488655 (E_RNA) where: Base-Base interactions energy: -213.743 where: short stacking energy: -73.711 Base-Backbone interact. energy: -0.178 local terms energy: -86.567694 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -217.857667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.781846 (E_RNA) where: Base-Base interactions energy: -148.810 where: short stacking energy: -55.992 Base-Backbone interact. energy: -0.282 local terms energy: -71.689939 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -247.884650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.884650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.916336 (E_RNA) where: Base-Base interactions energy: -174.265 where: short stacking energy: -59.896 Base-Backbone interact. energy: 1.056 local terms energy: -74.707936 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -334.695971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.695971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.725272 (E_RNA) where: Base-Base interactions energy: -236.629 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.785 local terms energy: -97.312080 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -22.041 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: 361 Temperature: 0.964286 Total energy: -334.247134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.247134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.402444 (E_RNA) where: Base-Base interactions energy: -238.267 where: short stacking energy: -94.329 Base-Backbone interact. energy: -1.254 local terms energy: -94.882135 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -26.934 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: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -324.530717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.530717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.953601 (E_RNA) where: Base-Base interactions energy: -236.660 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.809 local terms energy: -87.484353 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -311.979215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.979215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.164053 (E_RNA) where: Base-Base interactions energy: -224.369 where: short stacking energy: -85.606 Base-Backbone interact. energy: -0.323 local terms energy: -87.471678 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -266.525647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.525647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.916889 (E_RNA) where: Base-Base interactions energy: -181.637 where: short stacking energy: -72.766 Base-Backbone interact. energy: -0.344 local terms energy: -84.935963 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -304.240569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.240569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.365230 (E_RNA) where: Base-Base interactions energy: -213.238 where: short stacking energy: -84.185 Base-Backbone interact. energy: -0.876 local terms energy: -90.251918 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -208.921655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.921655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.036599 (E_RNA) where: Base-Base interactions energy: -143.236 where: short stacking energy: -51.048 Base-Backbone interact. energy: 2.605 local terms energy: -70.405292 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -264.437555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.437555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.605468 (E_RNA) where: Base-Base interactions energy: -184.394 where: short stacking energy: -69.456 Base-Backbone interact. energy: 2.090 local terms energy: -82.301826 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -18.223 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -336.219985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.219985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.455594 (E_RNA) where: Base-Base interactions energy: -240.663 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.805 local terms energy: -94.987577 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -21.962 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: 8 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -325.718318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.718318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.842025 (E_RNA) where: Base-Base interactions energy: -228.865 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.535 local terms energy: -96.442550 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -323.290657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.290657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.572158 (E_RNA) where: Base-Base interactions energy: -231.346 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.587 local terms energy: -91.639443 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -21.097 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: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -325.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.942420 (E_RNA) where: Base-Base interactions energy: -244.228 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.385 local terms energy: -81.329408 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -308.698143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.698143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.068312 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.297 local terms energy: -89.604192 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -20.868 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: 7 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -255.119317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.119317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.176850 (E_RNA) where: Base-Base interactions energy: -181.303 where: short stacking energy: -64.129 Base-Backbone interact. energy: 0.914 local terms energy: -74.787602 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -16.199 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: 362 Temperature: 1.285714 Total energy: -274.553529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.553529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.633167 (E_RNA) where: Base-Base interactions energy: -194.712 where: short stacking energy: -75.019 Base-Backbone interact. energy: -0.343 local terms energy: -79.578024 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -16.145 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -215.828818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.828818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.118429 (E_RNA) where: Base-Base interactions energy: -157.714 where: short stacking energy: -69.590 Base-Backbone interact. energy: 0.845 local terms energy: -68.249431 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -334.235594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.235594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.288566 (E_RNA) where: Base-Base interactions energy: -240.932 where: short stacking energy: -98.904 Base-Backbone interact. energy: -1.483 local terms energy: -91.874057 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -325.521511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.521511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.694260 (E_RNA) where: Base-Base interactions energy: -233.370 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.342 local terms energy: -91.981771 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -324.531151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.531151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.650204 (E_RNA) where: Base-Base interactions energy: -234.053 where: short stacking energy: -90.735 Base-Backbone interact. energy: 0.074 local terms energy: -90.671871 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -23.945 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: 5 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -303.176812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.176812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.411821 (E_RNA) where: Base-Base interactions energy: -214.158 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.620 local terms energy: -88.634569 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -324.942327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.942327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.052754 (E_RNA) where: Base-Base interactions energy: -236.386 where: short stacking energy: -88.161 Base-Backbone interact. energy: -0.214 local terms energy: -88.452521 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -274.601955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.601955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.809089 (E_RNA) where: Base-Base interactions energy: -195.163 where: short stacking energy: -75.080 Base-Backbone interact. energy: -0.171 local terms energy: -79.474760 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -17.550 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: 2 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -253.270862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.270862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.270862 (E_RNA) where: Base-Base interactions energy: -186.016 where: short stacking energy: -63.437 Base-Backbone interact. energy: 1.893 local terms energy: -69.147487 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -214.821419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.821419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.458816 (E_RNA) where: Base-Base interactions energy: -149.373 where: short stacking energy: -61.561 Base-Backbone interact. energy: -0.396 local terms energy: -74.689648 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -335.626521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.626521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.638696 (E_RNA) where: Base-Base interactions energy: -240.445 where: short stacking energy: -94.851 Base-Backbone interact. energy: -0.758 local terms energy: -94.435236 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -329.444165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.444165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.630518 (E_RNA) where: Base-Base interactions energy: -239.462 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.459 local terms energy: -89.709755 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -317.294701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.294701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.328187 (E_RNA) where: Base-Base interactions energy: -222.565 where: short stacking energy: -83.570 Base-Backbone interact. energy: -0.472 local terms energy: -94.290921 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -23.433 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: 5 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -313.715185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.715185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.996634 (E_RNA) where: Base-Base interactions energy: -225.524 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.108 local terms energy: -88.365328 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -271.071068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.071068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.151349 (E_RNA) where: Base-Base interactions energy: -191.093 where: short stacking energy: -70.427 Base-Backbone interact. energy: 1.583 local terms energy: -81.641383 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -14.998 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: 364 Temperature: 1.221429 Total energy: -297.753728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.831065 (E_RNA) where: Base-Base interactions energy: -214.524 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.762 local terms energy: -82.545791 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -21.055 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: 2 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -247.294033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.294033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.911674 (E_RNA) where: Base-Base interactions energy: -182.383 where: short stacking energy: -63.578 Base-Backbone interact. energy: 0.176 local terms energy: -65.704909 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -11.771 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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -198.935907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.935907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.829040 (E_RNA) where: Base-Base interactions energy: -130.773 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.996 local terms energy: -75.059817 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 7.893 (S_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: 365 Temperature: 0.900000 Total energy: -332.407581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.407581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.450173 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.716 local terms energy: -91.868321 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -22.762 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: 365 Temperature: 0.964286 Total energy: -329.839548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.839548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.056436 (E_RNA) where: Base-Base interactions energy: -240.471 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.460 local terms energy: -89.125663 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -23.845 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: 3 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -323.704886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.704886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.757604 (E_RNA) where: Base-Base interactions energy: -235.249 where: short stacking energy: -90.120 Base-Backbone interact. energy: 1.373 local terms energy: -89.882101 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -310.130592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.130592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.131997 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.619 local terms energy: -83.336372 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -19.698 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: 7 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -274.684503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.684503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.882763 (E_RNA) where: Base-Base interactions energy: -202.487 where: short stacking energy: -72.552 Base-Backbone interact. energy: -0.157 local terms energy: -72.238968 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -14.207 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: 1 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -294.582518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.582518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.621970 (E_RNA) where: Base-Base interactions energy: -214.392 where: short stacking energy: -79.705 Base-Backbone interact. energy: -0.696 local terms energy: -79.533937 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -19.188 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: 2 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -261.628008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.628008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.660988 (E_RNA) where: Base-Base interactions energy: -189.028 where: short stacking energy: -65.622 Base-Backbone interact. energy: -0.087 local terms energy: -72.546311 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -10.424 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: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -191.201589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.201589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.828048 (E_RNA) where: Base-Base interactions energy: -130.927 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.727 local terms energy: -64.173329 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. 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: -337.758406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.758406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.804413 (E_RNA) where: Base-Base interactions energy: -242.453 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.673 local terms energy: -94.678247 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -329.782257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.782257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.800774 (E_RNA) where: Base-Base interactions energy: -232.635 where: short stacking energy: -87.727 Base-Backbone interact. energy: -1.189 local terms energy: -95.977036 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -330.395703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.395703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.626788 (E_RNA) where: Base-Base interactions energy: -232.945 where: short stacking energy: -89.517 Base-Backbone interact. energy: -0.571 local terms energy: -97.110570 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -308.400423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.400423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.550803 (E_RNA) where: Base-Base interactions energy: -228.116 where: short stacking energy: -89.770 Base-Backbone interact. energy: 2.974 local terms energy: -83.408705 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -308.708191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.708191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.914134 (E_RNA) where: Base-Base interactions energy: -226.244 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.490 local terms energy: -82.180766 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -262.285015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.285015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.491179 (E_RNA) where: Base-Base interactions energy: -197.836 where: short stacking energy: -74.634 Base-Backbone interact. energy: 0.673 local terms energy: -65.328179 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -14.883 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: 366 Temperature: 1.285714 Total energy: -253.818054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.818054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.372997 (E_RNA) where: Base-Base interactions energy: -189.738 where: short stacking energy: -73.595 Base-Backbone interact. energy: 1.286 local terms energy: -65.920529 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -10.896 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -203.877123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.877123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.986695 (E_RNA) where: Base-Base interactions energy: -134.545 where: short stacking energy: -55.952 Base-Backbone interact. energy: -0.911 local terms energy: -74.530378 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 6.110 (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: 367 Temperature: 0.900000 Total energy: -336.551865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.551865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.651925 (E_RNA) where: Base-Base interactions energy: -242.305 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.337 local terms energy: -94.010495 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -333.644972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.644972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.714878 (E_RNA) where: Base-Base interactions energy: -245.170 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.290 local terms energy: -88.254852 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -328.269121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.269121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.471982 (E_RNA) where: Base-Base interactions energy: -234.390 where: short stacking energy: -100.112 Base-Backbone interact. energy: 0.185 local terms energy: -94.266152 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -324.378193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.378193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.768789 (E_RNA) where: Base-Base interactions energy: -231.986 where: short stacking energy: -88.064 Base-Backbone interact. energy: -0.415 local terms energy: -92.367847 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -307.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.944671 (E_RNA) where: Base-Base interactions energy: -228.804 where: short stacking energy: -77.628 Base-Backbone interact. energy: 0.090 local terms energy: -79.230455 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -253.603538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.603538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.807995 (E_RNA) where: Base-Base interactions energy: -175.311 where: short stacking energy: -65.652 Base-Backbone interact. energy: 0.779 local terms energy: -79.275626 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -11.417 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: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -256.228097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.228097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.244400 (E_RNA) where: Base-Base interactions energy: -178.491 where: short stacking energy: -70.219 Base-Backbone interact. energy: 0.848 local terms energy: -78.601416 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -192.881663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.881663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.102876 (E_RNA) where: Base-Base interactions energy: -131.636 where: short stacking energy: -48.927 Base-Backbone interact. energy: -0.212 local terms energy: -67.255009 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 6.221 (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: 368 Temperature: 0.900000 Total energy: -348.353334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.353334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.387825 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.026 local terms energy: -98.204534 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -24.701 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: 368 Temperature: 0.964286 Total energy: -334.809479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.809479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.935589 (E_RNA) where: Base-Base interactions energy: -244.136 where: short stacking energy: -100.231 Base-Backbone interact. energy: -0.567 local terms energy: -90.232501 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -23.934 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: 4 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -328.615744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.615744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.673041 (E_RNA) where: Base-Base interactions energy: -229.028 where: short stacking energy: -88.732 Base-Backbone interact. energy: -0.110 local terms energy: -99.534535 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -25.130 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: 5 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -315.448128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.448128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.613352 (E_RNA) where: Base-Base interactions energy: -223.391 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.793 local terms energy: -91.429006 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -20.537 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: 1 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -317.769812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.769812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.931161 (E_RNA) where: Base-Base interactions energy: -232.336 where: short stacking energy: -87.065 Base-Backbone interact. energy: 3.702 local terms energy: -89.297700 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -23.004 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: 2 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -261.027329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.027329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.239377 (E_RNA) where: Base-Base interactions energy: -190.329 where: short stacking energy: -77.072 Base-Backbone interact. energy: -2.664 local terms energy: -68.246180 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -13.216 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: 7 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -259.249506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.249506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.275397 (E_RNA) where: Base-Base interactions energy: -185.100 where: short stacking energy: -63.228 Base-Backbone interact. energy: -0.579 local terms energy: -73.596608 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -190.116737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.116737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.577547 (E_RNA) where: Base-Base interactions energy: -134.259 where: short stacking energy: -54.988 Base-Backbone interact. energy: -1.215 local terms energy: -59.103750 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -340.534053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.960512 (E_RNA) where: Base-Base interactions energy: -249.908 where: short stacking energy: -107.410 Base-Backbone interact. energy: -0.372 local terms energy: -90.680180 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -341.496085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.496085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.740445 (E_RNA) where: Base-Base interactions energy: -246.211 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.340 local terms energy: -95.189997 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -24.338 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: 4 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -323.892909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.892909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.169297 (E_RNA) where: Base-Base interactions energy: -223.696 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.322 local terms energy: -100.151798 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -317.116918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.116918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.202619 (E_RNA) where: Base-Base interactions energy: -222.899 where: short stacking energy: -86.595 Base-Backbone interact. energy: -1.997 local terms energy: -92.307036 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -297.742087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.742087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.883678 (E_RNA) where: Base-Base interactions energy: -210.352 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.609 local terms energy: -86.922745 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -272.997209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.997209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.186239 (E_RNA) where: Base-Base interactions energy: -188.860 where: short stacking energy: -77.678 Base-Backbone interact. energy: -0.449 local terms energy: -83.877319 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -19.015 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: 369 Temperature: 1.285714 Total energy: -249.117612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.117612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.215077 (E_RNA) where: Base-Base interactions energy: -187.766 where: short stacking energy: -70.687 Base-Backbone interact. energy: 1.272 local terms energy: -62.720677 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -18.125 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -206.132156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.132156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.322405 (E_RNA) where: Base-Base interactions energy: -135.434 where: short stacking energy: -52.134 Base-Backbone interact. energy: -1.326 local terms energy: -73.561835 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -344.161400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.161400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.237278 (E_RNA) where: Base-Base interactions energy: -248.155 where: short stacking energy: -98.208 Base-Backbone interact. energy: -1.025 local terms energy: -95.057165 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -24.377 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: 370 Temperature: 0.964286 Total energy: -334.324378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.324378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.339956 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -98.207 Base-Backbone interact. energy: -0.465 local terms energy: -92.322601 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -333.069458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.069458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.371300 (E_RNA) where: Base-Base interactions energy: -238.800 where: short stacking energy: -89.790 Base-Backbone interact. energy: -0.383 local terms energy: -94.188064 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -22.353 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: 4 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -317.450433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.450433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.450433 (E_RNA) where: Base-Base interactions energy: -223.443 where: short stacking energy: -86.856 Base-Backbone interact. energy: -0.886 local terms energy: -93.121877 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -297.667988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.667988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.773007 (E_RNA) where: Base-Base interactions energy: -221.865 where: short stacking energy: -92.317 Base-Backbone interact. energy: 0.106 local terms energy: -76.014088 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -21.278 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: 2 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -252.978376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.978376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.113700 (E_RNA) where: Base-Base interactions energy: -180.120 where: short stacking energy: -68.403 Base-Backbone interact. energy: -0.243 local terms energy: -72.750606 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -11.761 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: 6 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -216.705202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.705202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.040457 (E_RNA) where: Base-Base interactions energy: -152.814 where: short stacking energy: -60.025 Base-Backbone interact. energy: 1.571 local terms energy: -66.797385 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -253.310410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.310410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.622926 (E_RNA) where: Base-Base interactions energy: -175.133 where: short stacking energy: -67.307 Base-Backbone interact. energy: 1.266 local terms energy: -79.755371 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -340.809387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.809387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.089551 (E_RNA) where: Base-Base interactions energy: -242.400 where: short stacking energy: -98.852 Base-Backbone interact. energy: -1.130 local terms energy: -97.559727 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -22.620 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -334.192039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.192039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.239784 (E_RNA) where: Base-Base interactions energy: -239.533 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.767 local terms energy: -93.939327 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -330.941527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.017660 (E_RNA) where: Base-Base interactions energy: -241.856 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.893 local terms energy: -88.268960 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -22.703 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: 371 Temperature: 1.092857 Total energy: -301.776088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.776088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.928117 (E_RNA) where: Base-Base interactions energy: -216.158 where: short stacking energy: -81.554 Base-Backbone interact. energy: -0.276 local terms energy: -85.493806 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -20.056 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: 4 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -305.479136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.479136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.566551 (E_RNA) where: Base-Base interactions energy: -216.531 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.257 local terms energy: -88.778046 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -9.600 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -255.109593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.222202 (E_RNA) where: Base-Base interactions energy: -174.811 where: short stacking energy: -60.531 Base-Backbone interact. energy: 0.322 local terms energy: -80.733787 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -196.677816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.677816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.402440 (E_RNA) where: Base-Base interactions energy: -137.477 where: short stacking energy: -58.413 Base-Backbone interact. energy: -0.726 local terms energy: -69.199532 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 10.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -252.083199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.083199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.294829 (E_RNA) where: Base-Base interactions energy: -177.895 where: short stacking energy: -63.348 Base-Backbone interact. energy: 1.766 local terms energy: -76.166216 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -335.606878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.713664 (E_RNA) where: Base-Base interactions energy: -244.741 where: short stacking energy: -98.143 Base-Backbone interact. energy: 0.419 local terms energy: -91.391574 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -23.896 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: 8 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -328.050872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.050872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.088984 (E_RNA) where: Base-Base interactions energy: -226.487 where: short stacking energy: -90.597 Base-Backbone interact. energy: -0.591 local terms energy: -101.011629 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -22.937 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: 372 Temperature: 1.028571 Total energy: -309.333070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.333070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.486851 (E_RNA) where: Base-Base interactions energy: -213.434 where: short stacking energy: -77.214 Base-Backbone interact. energy: -1.940 local terms energy: -94.112366 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -323.636891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.636891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.706538 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -94.811 Base-Backbone interact. energy: -0.532 local terms energy: -83.350132 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -300.394401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.394401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.583228 (E_RNA) where: Base-Base interactions energy: -215.969 where: short stacking energy: -84.116 Base-Backbone interact. energy: -0.405 local terms energy: -84.209014 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -20.074 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: 2 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -256.178103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.178103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.528136 (E_RNA) where: Base-Base interactions energy: -183.762 where: short stacking energy: -69.226 Base-Backbone interact. energy: 5.624 local terms energy: -78.390884 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -256.432937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.432937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.859944 (E_RNA) where: Base-Base interactions energy: -177.726 where: short stacking energy: -70.977 Base-Backbone interact. energy: 0.199 local terms energy: -79.332078 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -214.969888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.969888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.541107 (E_RNA) where: Base-Base interactions energy: -149.724 where: short stacking energy: -63.999 Base-Backbone interact. energy: -0.275 local terms energy: -67.541988 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -9.429 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -335.583757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.583757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.699346 (E_RNA) where: Base-Base interactions energy: -248.370 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.401 local terms energy: -86.927886 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -322.776600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.776600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.034627 (E_RNA) where: Base-Base interactions energy: -234.355 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.346 local terms energy: -88.334378 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -18.442 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: 8 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -332.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.423029 (E_RNA) where: Base-Base interactions energy: -233.348 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.619 local terms energy: -98.456521 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -24.161 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: 4 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -301.953974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.953974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.197221 (E_RNA) where: Base-Base interactions energy: -216.028 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.014 local terms energy: -86.155718 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -309.843389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.843389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.373937 (E_RNA) where: Base-Base interactions energy: -226.046 where: short stacking energy: -94.879 Base-Backbone interact. energy: 0.386 local terms energy: -84.714258 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -260.475826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.475826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.650018 (E_RNA) where: Base-Base interactions energy: -182.132 where: short stacking energy: -77.516 Base-Backbone interact. energy: -0.074 local terms energy: -78.444492 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -261.932682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.932682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.072033 (E_RNA) where: Base-Base interactions energy: -183.272 where: short stacking energy: -71.915 Base-Backbone interact. energy: 1.555 local terms energy: -80.354724 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -189.537957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.537957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.217657 (E_RNA) where: Base-Base interactions energy: -124.736 where: short stacking energy: -52.131 Base-Backbone interact. energy: -0.441 local terms energy: -68.040488 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -331.298095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.298095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.421308 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -94.600 Base-Backbone interact. energy: -1.381 local terms energy: -90.589401 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -325.180616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.387987 (E_RNA) where: Base-Base interactions energy: -232.090 where: short stacking energy: -91.226 Base-Backbone interact. energy: -0.290 local terms energy: -93.008074 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -330.873595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.873595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.000802 (E_RNA) where: Base-Base interactions energy: -245.542 where: short stacking energy: -103.362 Base-Backbone interact. energy: -0.491 local terms energy: -84.967603 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -303.681370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.681370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.718316 (E_RNA) where: Base-Base interactions energy: -222.112 where: short stacking energy: -81.631 Base-Backbone interact. energy: -1.280 local terms energy: -80.326882 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -19.188 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: 3 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -312.549553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.549553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.983755 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -88.793 Base-Backbone interact. energy: -0.432 local terms energy: -80.778146 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -258.397886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.397886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.418765 (E_RNA) where: Base-Base interactions energy: -181.719 where: short stacking energy: -71.157 Base-Backbone interact. energy: 0.182 local terms energy: -76.881748 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -262.716451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.716451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.783971 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -72.369 Base-Backbone interact. energy: -1.523 local terms energy: -67.972844 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -9.782 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: 374 Temperature: 1.350000 Total energy: -197.681048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.681048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.836727 (E_RNA) where: Base-Base interactions energy: -139.334 where: short stacking energy: -48.237 Base-Backbone interact. energy: 3.217 local terms energy: -71.719136 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 10.156 (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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -330.015724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.015724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.048755 (E_RNA) where: Base-Base interactions energy: -234.951 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.563 local terms energy: -94.535139 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -22.702 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: 375 Temperature: 0.964286 Total energy: -343.514028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.514028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.892131 (E_RNA) where: Base-Base interactions energy: -248.785 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.628 local terms energy: -94.478755 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -23.313 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: 5 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -327.556146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.556146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.677725 (E_RNA) where: Base-Base interactions energy: -238.672 where: short stacking energy: -97.482 Base-Backbone interact. energy: 2.282 local terms energy: -91.287392 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.030 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: 375 Temperature: 1.092857 Total energy: -307.089818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.089818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.198585 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -88.761 Base-Backbone interact. energy: -0.470 local terms energy: -77.610749 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -20.198 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: 375 Temperature: 1.157143 Total energy: -294.261158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.261158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.360863 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -82.908 Base-Backbone interact. energy: -0.058 local terms energy: -88.526553 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -20.291 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: 2 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -269.076208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.076208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.176813 (E_RNA) where: Base-Base interactions energy: -190.536 where: short stacking energy: -67.601 Base-Backbone interact. energy: -0.459 local terms energy: -78.181935 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -17.597 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: 7 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -253.250503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.250503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.472051 (E_RNA) where: Base-Base interactions energy: -175.171 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.205 local terms energy: -78.096693 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -175.217663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.217663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.846152 (E_RNA) where: Base-Base interactions energy: -121.975 where: short stacking energy: -51.335 Base-Backbone interact. energy: -0.547 local terms energy: -63.324053 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 10.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -340.788146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.788146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850825 (E_RNA) where: Base-Base interactions energy: -245.603 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.458 local terms energy: -94.789836 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -23.461 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: 1 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -321.075442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.075442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.244415 (E_RNA) where: Base-Base interactions energy: -234.329 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.295 local terms energy: -86.619952 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -23.148 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: 376 Temperature: 1.028571 Total energy: -310.045110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.045110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234723 (E_RNA) where: Base-Base interactions energy: -219.439 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.854 local terms energy: -89.941762 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -306.449165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.449165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.492797 (E_RNA) where: Base-Base interactions energy: -224.057 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.442 local terms energy: -81.994046 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -19.565 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: 376 Temperature: 1.157143 Total energy: -303.209839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.209839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.213042 (E_RNA) where: Base-Base interactions energy: -215.688 where: short stacking energy: -86.655 Base-Backbone interact. energy: -1.390 local terms energy: -86.135310 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -265.229068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.229068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.284224 (E_RNA) where: Base-Base interactions energy: -206.281 where: short stacking energy: -79.004 Base-Backbone interact. energy: 2.725 local terms energy: -61.727393 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -15.210 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: 376 Temperature: 1.285714 Total energy: -256.504863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.504863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.762426 (E_RNA) where: Base-Base interactions energy: -174.349 where: short stacking energy: -69.321 Base-Backbone interact. energy: 0.837 local terms energy: -83.250543 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -196.042306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.042306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.190818 (E_RNA) where: Base-Base interactions energy: -138.147 where: short stacking energy: -54.637 Base-Backbone interact. energy: -0.680 local terms energy: -73.364148 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 16.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -344.745951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.745951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.919558 (E_RNA) where: Base-Base interactions energy: -238.219 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.194 local terms energy: -106.506725 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -24.812 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: 1 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -326.101057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.101057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.121738 (E_RNA) where: Base-Base interactions energy: -228.617 where: short stacking energy: -95.367 Base-Backbone interact. energy: 1.128 local terms energy: -98.633025 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -325.238893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.238893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.303887 (E_RNA) where: Base-Base interactions energy: -241.959 where: short stacking energy: -94.143 Base-Backbone interact. energy: 0.584 local terms energy: -83.928592 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -310.805887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.805887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.859009 (E_RNA) where: Base-Base interactions energy: -218.807 where: short stacking energy: -86.630 Base-Backbone interact. energy: -0.658 local terms energy: -91.393552 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -22.758 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: 377 Temperature: 1.157143 Total energy: -295.043108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.043108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.148789 (E_RNA) where: Base-Base interactions energy: -217.926 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.426 local terms energy: -76.797578 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -252.028135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.028135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.100864 (E_RNA) where: Base-Base interactions energy: -176.693 where: short stacking energy: -66.584 Base-Backbone interact. energy: 1.728 local terms energy: -77.136466 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -251.226135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.226135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.576072 (E_RNA) where: Base-Base interactions energy: -176.449 where: short stacking energy: -60.297 Base-Backbone interact. energy: 0.149 local terms energy: -75.276608 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -15.003 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -199.871791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.871791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.107700 (E_RNA) where: Base-Base interactions energy: -133.312 where: short stacking energy: -44.864 Base-Backbone interact. energy: -0.508 local terms energy: -70.287737 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -13.587 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -342.104053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.104053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.267379 (E_RNA) where: Base-Base interactions energy: -251.793 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.195 local terms energy: -90.279339 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -342.980198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.980198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.123815 (E_RNA) where: Base-Base interactions energy: -239.351 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.923 local terms energy: -102.849950 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -22.356 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: 3 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -329.835336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.835336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.906070 (E_RNA) where: Base-Base interactions energy: -234.975 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.206 local terms energy: -94.724969 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -323.539892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.539892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769532 (E_RNA) where: Base-Base interactions energy: -230.858 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.505 local terms energy: -92.406392 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -297.965134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.965134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.170663 (E_RNA) where: Base-Base interactions energy: -223.737 where: short stacking energy: -80.035 Base-Backbone interact. energy: 1.589 local terms energy: -76.022824 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -256.427365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.427365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.594204 (E_RNA) where: Base-Base interactions energy: -178.681 where: short stacking energy: -65.766 Base-Backbone interact. energy: -1.419 local terms energy: -76.493809 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -262.632445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.632445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.874167 (E_RNA) where: Base-Base interactions energy: -187.236 where: short stacking energy: -66.160 Base-Backbone interact. energy: 0.050 local terms energy: -75.688125 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -189.123722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.123722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.200814 (E_RNA) where: Base-Base interactions energy: -135.006 where: short stacking energy: -54.861 Base-Backbone interact. energy: -0.108 local terms energy: -62.087733 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 8.077 (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: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -344.137490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.137490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.157888 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.134 local terms energy: -96.444085 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -24.303 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: 3 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -328.388224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.388224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.398190 (E_RNA) where: Base-Base interactions energy: -234.472 where: short stacking energy: -87.527 Base-Backbone interact. energy: -0.487 local terms energy: -93.439304 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -331.718217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.718217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.875377 (E_RNA) where: Base-Base interactions energy: -231.272 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.606 local terms energy: -99.997754 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -313.949999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.949999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.972868 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -88.700 Base-Backbone interact. energy: -0.777 local terms energy: -90.492234 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -309.288981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.288981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.677811 (E_RNA) where: Base-Base interactions energy: -217.918 where: short stacking energy: -92.029 Base-Backbone interact. energy: -0.320 local terms energy: -91.440429 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -270.371755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.371755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.502871 (E_RNA) where: Base-Base interactions energy: -197.736 where: short stacking energy: -77.544 Base-Backbone interact. energy: 0.700 local terms energy: -73.466220 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -13.658 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: 379 Temperature: 1.285714 Total energy: -235.922431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.922431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.545994 (E_RNA) where: Base-Base interactions energy: -159.240 where: short stacking energy: -54.498 Base-Backbone interact. energy: 0.415 local terms energy: -77.720941 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -15.396 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -201.937201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.937201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.313276 (E_RNA) where: Base-Base interactions energy: -139.027 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.452 local terms energy: -65.834103 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -348.169842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.169842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.173156 (E_RNA) where: Base-Base interactions energy: -249.654 where: short stacking energy: -100.701 Base-Backbone interact. energy: -0.360 local terms energy: -98.158930 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -332.008334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.008334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.020501 (E_RNA) where: Base-Base interactions energy: -240.843 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.310 local terms energy: -90.867384 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -24.189 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: 8 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -321.011871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.011871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.129626 (E_RNA) where: Base-Base interactions energy: -229.232 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.421 local terms energy: -91.476683 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -22.172 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: 380 Temperature: 1.092857 Total energy: -299.571608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.873102 (E_RNA) where: Base-Base interactions energy: -217.826 where: short stacking energy: -83.120 Base-Backbone interact. energy: -0.491 local terms energy: -81.556434 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -20.319 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: 5 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -304.748430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.748430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.053268 (E_RNA) where: Base-Base interactions energy: -210.747 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.742 local terms energy: -93.564510 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -255.935309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.935309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.003656 (E_RNA) where: Base-Base interactions energy: -181.380 where: short stacking energy: -63.963 Base-Backbone interact. energy: 1.542 local terms energy: -76.166545 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -13.383 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: 380 Temperature: 1.285714 Total energy: -255.083814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.083814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.279611 (E_RNA) where: Base-Base interactions energy: -176.570 where: short stacking energy: -63.556 Base-Backbone interact. energy: 1.129 local terms energy: -79.838583 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -15.052 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: 380 Temperature: 1.350000 Total energy: -190.945180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.945180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.178776 (E_RNA) where: Base-Base interactions energy: -127.781 where: short stacking energy: -44.217 Base-Backbone interact. energy: -0.773 local terms energy: -63.625022 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 1.234 (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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -342.603383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.603383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.725738 (E_RNA) where: Base-Base interactions energy: -246.477 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.567 local terms energy: -95.681684 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -315.187080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.187080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.187080 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -93.864 Base-Backbone interact. energy: 0.808 local terms energy: -82.445524 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -335.828497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.828497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.919982 (E_RNA) where: Base-Base interactions energy: -244.305 where: short stacking energy: -88.310 Base-Backbone interact. energy: 1.033 local terms energy: -92.647843 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -23.832 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: 5 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -303.877880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.877880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.009302 (E_RNA) where: Base-Base interactions energy: -216.379 where: short stacking energy: -81.782 Base-Backbone interact. energy: -1.020 local terms energy: -86.610431 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -19.146 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: 4 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -298.359912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.359912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.453399 (E_RNA) where: Base-Base interactions energy: -218.333 where: short stacking energy: -82.073 Base-Backbone interact. energy: 1.141 local terms energy: -81.261500 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -257.888960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.888960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.912307 (E_RNA) where: Base-Base interactions energy: -183.319 where: short stacking energy: -63.714 Base-Backbone interact. energy: 1.097 local terms energy: -75.690941 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -13.163 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: 2 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -256.052440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.052440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.113334 (E_RNA) where: Base-Base interactions energy: -179.770 where: short stacking energy: -67.012 Base-Backbone interact. energy: 0.787 local terms energy: -77.129801 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -12.539 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -194.402592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.402592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.525416 (E_RNA) where: Base-Base interactions energy: -140.225 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.276 local terms energy: -62.024359 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -340.595013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.595013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.625424 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -96.599 Base-Backbone interact. energy: 0.361 local terms energy: -102.412059 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -25.453 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: 382 Temperature: 0.964286 Total energy: -320.219934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.219934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.298802 (E_RNA) where: Base-Base interactions energy: -228.841 where: short stacking energy: -91.061 Base-Backbone interact. energy: -0.461 local terms energy: -90.997590 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -317.103958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.103958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.123384 (E_RNA) where: Base-Base interactions energy: -221.073 where: short stacking energy: -78.376 Base-Backbone interact. energy: -0.581 local terms energy: -95.469092 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -321.794581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.794581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.972820 (E_RNA) where: Base-Base interactions energy: -226.994 where: short stacking energy: -84.519 Base-Backbone interact. energy: -0.292 local terms energy: -94.686872 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -281.752441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.752441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.156512 (E_RNA) where: Base-Base interactions energy: -211.162 where: short stacking energy: -79.025 Base-Backbone interact. energy: 1.113 local terms energy: -72.107347 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -17.456 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: 382 Temperature: 1.221429 Total energy: -288.262441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.262441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.398158 (E_RNA) where: Base-Base interactions energy: -208.027 where: short stacking energy: -84.112 Base-Backbone interact. energy: -0.342 local terms energy: -80.028955 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -210.838242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.838242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.267585 (E_RNA) where: Base-Base interactions energy: -144.688 where: short stacking energy: -51.329 Base-Backbone interact. energy: -0.735 local terms energy: -72.844490 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 7.429 (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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -252.985115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.985115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.144162 (E_RNA) where: Base-Base interactions energy: -182.913 where: short stacking energy: -64.647 Base-Backbone interact. energy: 0.406 local terms energy: -70.637328 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -331.710990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.710990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.914561 (E_RNA) where: Base-Base interactions energy: -230.259 where: short stacking energy: -91.553 Base-Backbone interact. energy: -1.464 local terms energy: -100.191248 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -320.112103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.112103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.231836 (E_RNA) where: Base-Base interactions energy: -220.675 where: short stacking energy: -87.908 Base-Backbone interact. energy: -1.015 local terms energy: -98.542215 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -22.805 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: 383 Temperature: 1.028571 Total energy: -320.469811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.469811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.602062 (E_RNA) where: Base-Base interactions energy: -226.077 where: short stacking energy: -89.860 Base-Backbone interact. energy: -1.015 local terms energy: -93.509613 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -332.517529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.517529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.571025 (E_RNA) where: Base-Base interactions energy: -240.260 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.399 local terms energy: -91.912607 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -274.555991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.555991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.618341 (E_RNA) where: Base-Base interactions energy: -191.898 where: short stacking energy: -73.353 Base-Backbone interact. energy: 0.103 local terms energy: -82.823421 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -16.409 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: 4 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -304.978583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.978583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.213438 (E_RNA) where: Base-Base interactions energy: -219.289 where: short stacking energy: -73.387 Base-Backbone interact. energy: -0.526 local terms energy: -85.399175 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -19.590 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: 6 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -208.116054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.116054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.862615 (E_RNA) where: Base-Base interactions energy: -143.098 where: short stacking energy: -50.174 Base-Backbone interact. energy: -1.431 local terms energy: -70.332906 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -252.887891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.887891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.193979 (E_RNA) where: Base-Base interactions energy: -180.810 where: short stacking energy: -65.883 Base-Backbone interact. energy: -0.276 local terms energy: -72.108676 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -8.268 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -329.819318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.819318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.865354 (E_RNA) where: Base-Base interactions energy: -234.723 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.893 local terms energy: -94.249442 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -23.751 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -332.025517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.025517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.101544 (E_RNA) where: Base-Base interactions energy: -234.093 where: short stacking energy: -86.061 Base-Backbone interact. energy: -0.490 local terms energy: -97.518129 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -21.180 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: 384 Temperature: 1.028571 Total energy: -317.601711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.601711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.771539 (E_RNA) where: Base-Base interactions energy: -228.376 where: short stacking energy: -93.445 Base-Backbone interact. energy: -0.915 local terms energy: -88.480515 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -22.673 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: 8 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -317.933454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.933454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.133943 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.143 local terms energy: -93.788124 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -286.795754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.795754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.906965 (E_RNA) where: Base-Base interactions energy: -198.454 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.529 local terms energy: -87.924191 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -18.161 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: 7 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -262.314883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.314883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.451967 (E_RNA) where: Base-Base interactions energy: -187.979 where: short stacking energy: -69.684 Base-Backbone interact. energy: 0.148 local terms energy: -74.620125 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -251.284122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.284122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.616239 (E_RNA) where: Base-Base interactions energy: -185.082 where: short stacking energy: -64.435 Base-Backbone interact. energy: 0.355 local terms energy: -66.888900 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -14.686 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: 384 Temperature: 1.350000 Total energy: -209.764046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.764046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.095468 (E_RNA) where: Base-Base interactions energy: -149.462 where: short stacking energy: -48.500 Base-Backbone interact. energy: -1.222 local terms energy: -64.412151 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -322.471868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.471868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.541539 (E_RNA) where: Base-Base interactions energy: -228.730 where: short stacking energy: -91.847 Base-Backbone interact. energy: -0.772 local terms energy: -93.039509 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -324.796463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.796463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.819124 (E_RNA) where: Base-Base interactions energy: -243.234 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.748 local terms energy: -80.836913 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -22.215 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: 3 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -323.182017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.182017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.310264 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.724 local terms energy: -91.945413 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -21.807 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: 8 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -325.568439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.568439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.641280 (E_RNA) where: Base-Base interactions energy: -231.782 where: short stacking energy: -87.274 Base-Backbone interact. energy: 0.390 local terms energy: -94.249723 where: bonds (distance) C4'-P energy: -8.939 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -313.529024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.529024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.537437 (E_RNA) where: Base-Base interactions energy: -223.302 where: short stacking energy: -85.799 Base-Backbone interact. energy: -0.528 local terms energy: -89.707386 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -22.766 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: 2 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -259.193464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.193464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.453463 (E_RNA) where: Base-Base interactions energy: -184.108 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.754 local terms energy: -74.591435 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -259.299983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.299983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.476318 (E_RNA) where: Base-Base interactions energy: -177.394 where: short stacking energy: -60.115 Base-Backbone interact. energy: -0.089 local terms energy: -81.993138 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -231.583041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.583041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.284396 (E_RNA) where: Base-Base interactions energy: -152.523 where: short stacking energy: -65.923 Base-Backbone interact. energy: -0.583 local terms energy: -84.178347 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -322.561447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.561447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.730037 (E_RNA) where: Base-Base interactions energy: -233.649 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.543 local terms energy: -88.538743 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -20.416 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: 1 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -331.944844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.944844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.076649 (E_RNA) where: Base-Base interactions energy: -239.523 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.918 local terms energy: -91.635393 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -328.252542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.252542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.362886 (E_RNA) where: Base-Base interactions energy: -238.593 where: short stacking energy: -97.752 Base-Backbone interact. energy: -1.056 local terms energy: -88.713098 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -21.893 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: 3 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -313.894652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.894652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.047446 (E_RNA) where: Base-Base interactions energy: -228.216 where: short stacking energy: -92.668 Base-Backbone interact. energy: -0.661 local terms energy: -85.170102 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -24.241 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: 386 Temperature: 1.157143 Total energy: -309.338702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.338702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.422382 (E_RNA) where: Base-Base interactions energy: -219.368 where: short stacking energy: -78.063 Base-Backbone interact. energy: -0.427 local terms energy: -89.627379 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -23.546 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: 2 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -248.921703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.921703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.984066 (E_RNA) where: Base-Base interactions energy: -171.478 where: short stacking energy: -56.549 Base-Backbone interact. energy: 0.469 local terms energy: -77.974509 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -255.270281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.270281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.367801 (E_RNA) where: Base-Base interactions energy: -176.658 where: short stacking energy: -65.707 Base-Backbone interact. energy: -0.678 local terms energy: -78.031966 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -224.117032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.117032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.025500 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.793 local terms energy: -72.562128 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -331.795319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.795319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.924140 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.182 local terms energy: -90.981459 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -319.371352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.371352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.520747 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -96.546 Base-Backbone interact. energy: 2.120 local terms energy: -90.523280 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -319.436013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.436013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.769592 (E_RNA) where: Base-Base interactions energy: -220.762 where: short stacking energy: -87.895 Base-Backbone interact. energy: 0.338 local terms energy: -99.344993 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -24.824 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: 4 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -314.516688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.516688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.635258 (E_RNA) where: Base-Base interactions energy: -232.807 where: short stacking energy: -92.231 Base-Backbone interact. energy: -0.928 local terms energy: -80.899474 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -312.419966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.419966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.474141 (E_RNA) where: Base-Base interactions energy: -223.890 where: short stacking energy: -96.089 Base-Backbone interact. energy: -0.033 local terms energy: -88.550910 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -21.072 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: 387 Temperature: 1.221429 Total energy: -254.197399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.197399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.255848 (E_RNA) where: Base-Base interactions energy: -185.565 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.021 local terms energy: -68.670291 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -11.387 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: 387 Temperature: 1.285714 Total energy: -249.492522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.492522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.691423 (E_RNA) where: Base-Base interactions energy: -176.753 where: short stacking energy: -68.773 Base-Backbone interact. energy: 0.457 local terms energy: -73.395632 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -8.979 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -225.910395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.910395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.652355 (E_RNA) where: Base-Base interactions energy: -156.487 where: short stacking energy: -60.071 Base-Backbone interact. energy: -0.523 local terms energy: -75.642530 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -319.263918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.263918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.278927 (E_RNA) where: Base-Base interactions energy: -227.502 where: short stacking energy: -85.924 Base-Backbone interact. energy: -1.088 local terms energy: -90.688773 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -327.309700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.309700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.368429 (E_RNA) where: Base-Base interactions energy: -242.861 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.344 local terms energy: -84.163150 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -22.155 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: 1 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -315.440225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.440225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.652349 (E_RNA) where: Base-Base interactions energy: -224.634 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.379 local terms energy: -90.639329 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -21.525 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: 388 Temperature: 1.092857 Total energy: -297.701982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.701982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.231365 (E_RNA) where: Base-Base interactions energy: -213.333 where: short stacking energy: -83.916 Base-Backbone interact. energy: -0.422 local terms energy: -84.476625 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -295.770967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.770967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.796951 (E_RNA) where: Base-Base interactions energy: -210.436 where: short stacking energy: -70.113 Base-Backbone interact. energy: -0.320 local terms energy: -85.040766 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -18.455 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: 388 Temperature: 1.221429 Total energy: -271.059995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.059995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.114402 (E_RNA) where: Base-Base interactions energy: -191.354 where: short stacking energy: -71.528 Base-Backbone interact. energy: 2.834 local terms energy: -82.594372 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -221.211904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.211904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.648265 (E_RNA) where: Base-Base interactions energy: -155.588 where: short stacking energy: -60.992 Base-Backbone interact. energy: 1.127 local terms energy: -72.186959 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -255.495418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.495418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.560637 (E_RNA) where: Base-Base interactions energy: -185.015 where: short stacking energy: -64.999 Base-Backbone interact. energy: -0.325 local terms energy: -70.220060 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -17.062 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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -320.202990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.202990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.261837 (E_RNA) where: Base-Base interactions energy: -225.876 where: short stacking energy: -89.168 Base-Backbone interact. energy: -1.587 local terms energy: -92.798481 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -316.452392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.452392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.539926 (E_RNA) where: Base-Base interactions energy: -221.126 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.720 local terms energy: -94.694571 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -18.835 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -330.643681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.643681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.662307 (E_RNA) where: Base-Base interactions energy: -241.802 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.604 local terms energy: -88.255898 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -307.876924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.876924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.879125 (E_RNA) where: Base-Base interactions energy: -224.005 where: short stacking energy: -88.781 Base-Backbone interact. energy: 0.396 local terms energy: -84.270186 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -299.134261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.134261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.375498 (E_RNA) where: Base-Base interactions energy: -220.328 where: short stacking energy: -77.474 Base-Backbone interact. energy: 5.822 local terms energy: -84.869120 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -275.755519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.755519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.844888 (E_RNA) where: Base-Base interactions energy: -202.583 where: short stacking energy: -75.959 Base-Backbone interact. energy: 1.548 local terms energy: -74.810017 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -245.046773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.046773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.706580 (E_RNA) where: Base-Base interactions energy: -170.488 where: short stacking energy: -67.209 Base-Backbone interact. energy: -0.436 local terms energy: -75.782936 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -259.945949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.945949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.003457 (E_RNA) where: Base-Base interactions energy: -186.283 where: short stacking energy: -64.789 Base-Backbone interact. energy: 0.598 local terms energy: -74.318853 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -342.961478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.961478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.124922 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.046 local terms energy: -93.778071 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -311.146815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.146815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.181706 (E_RNA) where: Base-Base interactions energy: -223.967 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.210 local terms energy: -87.005355 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -326.708049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.708049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.880194 (E_RNA) where: Base-Base interactions energy: -233.981 where: short stacking energy: -95.547 Base-Backbone interact. energy: 0.388 local terms energy: -93.286807 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -24.091 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: 3 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -302.906700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.906700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.010081 (E_RNA) where: Base-Base interactions energy: -214.031 where: short stacking energy: -74.320 Base-Backbone interact. energy: -0.258 local terms energy: -88.720542 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -16.814 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: 7 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -270.114547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.114547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.525932 (E_RNA) where: Base-Base interactions energy: -203.375 where: short stacking energy: -78.151 Base-Backbone interact. energy: 1.142 local terms energy: -68.293420 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -304.232023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.232023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.349329 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -77.646 Base-Backbone interact. energy: 1.264 local terms energy: -93.500352 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -21.620 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: 390 Temperature: 1.285714 Total energy: -255.121089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.121089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.211149 (E_RNA) where: Base-Base interactions energy: -183.074 where: short stacking energy: -63.432 Base-Backbone interact. energy: 0.215 local terms energy: -72.351814 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -242.870112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.870112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.533924 (E_RNA) where: Base-Base interactions energy: -168.753 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.415 local terms energy: -75.366076 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -352.351211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.351211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.448616 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.089 local terms energy: -93.042045 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -25.333 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: 8 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -340.725101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.725101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.218325 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -102.130 Base-Backbone interact. energy: -0.720 local terms energy: -99.848260 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -25.447 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: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -297.884528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.884528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.905741 (E_RNA) where: Base-Base interactions energy: -208.703 where: short stacking energy: -72.100 Base-Backbone interact. energy: -0.334 local terms energy: -88.869040 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -19.601 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: 3 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -327.405604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.405604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.423110 (E_RNA) where: Base-Base interactions energy: -244.018 where: short stacking energy: -93.102 Base-Backbone interact. energy: -0.786 local terms energy: -82.619603 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -246.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.917287 (E_RNA) where: Base-Base interactions energy: -175.998 where: short stacking energy: -63.383 Base-Backbone interact. energy: -0.310 local terms energy: -70.609667 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -307.402579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.402579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.684983 (E_RNA) where: Base-Base interactions energy: -215.175 where: short stacking energy: -86.438 Base-Backbone interact. energy: -1.636 local terms energy: -90.874211 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -23.613 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: 2 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -265.113333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.113333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.316265 (E_RNA) where: Base-Base interactions energy: -184.668 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.221 local terms energy: -80.428036 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -13.729 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -207.487093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.487093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.884923 (E_RNA) where: Base-Base interactions energy: -130.868 where: short stacking energy: -47.595 Base-Backbone interact. energy: -0.246 local terms energy: -77.771137 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -340.939953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.939953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.109840 (E_RNA) where: Base-Base interactions energy: -247.232 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.624 local terms energy: -93.254400 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -336.498084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.498084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.723996 (E_RNA) where: Base-Base interactions energy: -247.472 where: short stacking energy: -97.472 Base-Backbone interact. energy: 0.149 local terms energy: -89.400789 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -325.286327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.286327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.471440 (E_RNA) where: Base-Base interactions energy: -233.451 where: short stacking energy: -89.313 Base-Backbone interact. energy: -1.065 local terms energy: -90.954991 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -300.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.794588 (E_RNA) where: Base-Base interactions energy: -212.611 where: short stacking energy: -76.607 Base-Backbone interact. energy: -0.386 local terms energy: -87.797661 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -318.349316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.349316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.438975 (E_RNA) where: Base-Base interactions energy: -225.890 where: short stacking energy: -90.311 Base-Backbone interact. energy: -0.471 local terms energy: -92.078448 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -23.587 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: 392 Temperature: 1.221429 Total energy: -253.786696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.786696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.923932 (E_RNA) where: Base-Base interactions energy: -177.590 where: short stacking energy: -64.112 Base-Backbone interact. energy: -1.317 local terms energy: -75.017089 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -255.775484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.775484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.940674 (E_RNA) where: Base-Base interactions energy: -184.288 where: short stacking energy: -69.120 Base-Backbone interact. energy: -0.541 local terms energy: -71.112055 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -9.264 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -15.212 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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -196.321583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.321583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.720640 (E_RNA) where: Base-Base interactions energy: -133.481 where: short stacking energy: -55.225 Base-Backbone interact. energy: 0.154 local terms energy: -71.393981 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 8.399 (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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -334.762619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.762619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.790181 (E_RNA) where: Base-Base interactions energy: -236.821 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.598 local terms energy: -97.371140 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -21.601 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: 3 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -332.086099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.086099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.373555 (E_RNA) where: Base-Base interactions energy: -236.931 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.611 local terms energy: -94.831699 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -20.802 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: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -324.617546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.617546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.677976 (E_RNA) where: Base-Base interactions energy: -237.670 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.514 local terms energy: -86.494004 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -24.998 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: 393 Temperature: 1.092857 Total energy: -308.507641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.507641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.588045 (E_RNA) where: Base-Base interactions energy: -226.959 where: short stacking energy: -91.913 Base-Backbone interact. energy: 0.200 local terms energy: -81.828318 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -19.754 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: 5 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -284.739802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.739802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.970773 (E_RNA) where: Base-Base interactions energy: -210.512 where: short stacking energy: -78.901 Base-Backbone interact. energy: 1.011 local terms energy: -75.469258 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -14.895 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: 2 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -274.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.999957 (E_RNA) where: Base-Base interactions energy: -191.215 where: short stacking energy: -69.343 Base-Backbone interact. energy: 2.904 local terms energy: -86.689761 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -17.670 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: 393 Temperature: 1.285714 Total energy: -263.894336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.894336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.969227 (E_RNA) where: Base-Base interactions energy: -182.110 where: short stacking energy: -64.528 Base-Backbone interact. energy: 1.644 local terms energy: -83.503241 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -200.960287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.960287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.153593 (E_RNA) where: Base-Base interactions energy: -140.965 where: short stacking energy: -50.162 Base-Backbone interact. energy: 1.906 local terms energy: -65.094054 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -338.293025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.293025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.351211 (E_RNA) where: Base-Base interactions energy: -240.404 where: short stacking energy: -91.752 Base-Backbone interact. energy: -1.948 local terms energy: -95.999587 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -325.240905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.240905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.408534 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -91.747 Base-Backbone interact. energy: -0.889 local terms energy: -95.044903 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -24.445 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: 4 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -318.412823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.412823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.487662 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.312 local terms energy: -91.325802 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -22.779 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: 394 Temperature: 1.092857 Total energy: -315.849527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.849527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.976517 (E_RNA) where: Base-Base interactions energy: -229.593 where: short stacking energy: -87.624 Base-Backbone interact. energy: -0.603 local terms energy: -85.779754 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -22.849 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: 5 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -290.231513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.231513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.330580 (E_RNA) where: Base-Base interactions energy: -211.382 where: short stacking energy: -71.206 Base-Backbone interact. energy: -0.859 local terms energy: -78.089368 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -270.488883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.488883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.854120 (E_RNA) where: Base-Base interactions energy: -193.873 where: short stacking energy: -75.155 Base-Backbone interact. energy: 0.056 local terms energy: -77.037206 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -269.429140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.429140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.562672 (E_RNA) where: Base-Base interactions energy: -187.192 where: short stacking energy: -69.797 Base-Backbone interact. energy: 0.170 local terms energy: -82.541273 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -16.196 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: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -239.161367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.161367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.190097 (E_RNA) where: Base-Base interactions energy: -161.793 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.062 local terms energy: -81.335565 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -335.585819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.585819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.648458 (E_RNA) where: Base-Base interactions energy: -247.994 where: short stacking energy: -98.480 Base-Backbone interact. energy: -0.239 local terms energy: -87.415633 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -329.107415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.107415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.464514 (E_RNA) where: Base-Base interactions energy: -233.169 where: short stacking energy: -95.808 Base-Backbone interact. energy: -0.076 local terms energy: -96.219543 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -315.664327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.664327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.034350 (E_RNA) where: Base-Base interactions energy: -227.973 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.698 local terms energy: -87.363583 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -20.493 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: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -314.415471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.415471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.539908 (E_RNA) where: Base-Base interactions energy: -217.183 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.595 local terms energy: -96.761659 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -308.063490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.063490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.079247 (E_RNA) where: Base-Base interactions energy: -228.295 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.746 local terms energy: -79.037902 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -22.017 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: 7 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -272.431283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.431283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.451226 (E_RNA) where: Base-Base interactions energy: -195.345 where: short stacking energy: -76.155 Base-Backbone interact. energy: 0.724 local terms energy: -77.830024 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -270.975833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.975833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.182079 (E_RNA) where: Base-Base interactions energy: -188.288 where: short stacking energy: -73.207 Base-Backbone interact. energy: 0.585 local terms energy: -83.479478 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -183.414597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.414597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.750329 (E_RNA) where: Base-Base interactions energy: -130.682 where: short stacking energy: -59.511 Base-Backbone interact. energy: -0.363 local terms energy: -60.706119 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 8.336 (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: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -331.350560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.350560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.376366 (E_RNA) where: Base-Base interactions energy: -243.752 where: short stacking energy: -97.280 Base-Backbone interact. energy: -0.673 local terms energy: -86.951549 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -24.964 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: 8 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -324.495867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.495867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.664696 (E_RNA) where: Base-Base interactions energy: -229.360 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.442 local terms energy: -94.862745 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -22.197 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: 4 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -302.743711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.743711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.841802 (E_RNA) where: Base-Base interactions energy: -216.218 where: short stacking energy: -84.612 Base-Backbone interact. energy: 1.083 local terms energy: -87.707500 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -325.586555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.586555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.725589 (E_RNA) where: Base-Base interactions energy: -228.251 where: short stacking energy: -97.406 Base-Backbone interact. energy: -0.355 local terms energy: -97.120389 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -305.552542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.552542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.552542 (E_RNA) where: Base-Base interactions energy: -214.959 where: short stacking energy: -84.730 Base-Backbone interact. energy: -0.228 local terms energy: -90.366049 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -258.090369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.090369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.256380 (E_RNA) where: Base-Base interactions energy: -189.709 where: short stacking energy: -62.223 Base-Backbone interact. energy: -1.319 local terms energy: -67.228096 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -279.451926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.451926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.494975 (E_RNA) where: Base-Base interactions energy: -198.224 where: short stacking energy: -77.974 Base-Backbone interact. energy: 0.284 local terms energy: -81.555190 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -199.039284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.039284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.910684 (E_RNA) where: Base-Base interactions energy: -135.467 where: short stacking energy: -52.917 Base-Backbone interact. energy: -0.425 local terms energy: -69.018413 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 5.871 (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: 397 Temperature: 0.900000 Total energy: -334.674998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.674998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.719860 (E_RNA) where: Base-Base interactions energy: -233.059 where: short stacking energy: -93.110 Base-Backbone interact. energy: -0.828 local terms energy: -100.832959 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -25.930 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: 8 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -334.706116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.706116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.876186 (E_RNA) where: Base-Base interactions energy: -236.923 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.640 local terms energy: -97.313676 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -326.577550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.577550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.626753 (E_RNA) where: Base-Base interactions energy: -230.789 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.612 local terms energy: -95.226159 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -312.463512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.463512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.578546 (E_RNA) where: Base-Base interactions energy: -232.227 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.675 local terms energy: -79.676384 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -292.519584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.519584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.554082 (E_RNA) where: Base-Base interactions energy: -213.222 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.490 local terms energy: -78.841781 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -272.781531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.781531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.786478 (E_RNA) where: Base-Base interactions energy: -198.217 where: short stacking energy: -71.751 Base-Backbone interact. energy: 1.520 local terms energy: -76.089355 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -18.467 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: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -257.825259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.825259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.225955 (E_RNA) where: Base-Base interactions energy: -195.271 where: short stacking energy: -74.638 Base-Backbone interact. energy: 0.734 local terms energy: -63.688376 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -15.516 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -192.053619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.053619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.094295 (E_RNA) where: Base-Base interactions energy: -132.064 where: short stacking energy: -56.398 Base-Backbone interact. energy: 0.394 local terms energy: -71.425029 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 11.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -343.899691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.899691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.932830 (E_RNA) where: Base-Base interactions energy: -245.514 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.774 local terms energy: -97.645399 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -24.556 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: 398 Temperature: 0.964286 Total energy: -328.915283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.915283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.030977 (E_RNA) where: Base-Base interactions energy: -233.044 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.992 local terms energy: -94.995406 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -25.150 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: 4 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -314.515067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.515067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.656855 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -88.120 Base-Backbone interact. energy: -1.057 local terms energy: -83.535525 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -322.729512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.729512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.809502 (E_RNA) where: Base-Base interactions energy: -231.263 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.290 local terms energy: -91.256396 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -25.201 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: 2 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -289.573420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.573420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.759616 (E_RNA) where: Base-Base interactions energy: -203.169 where: short stacking energy: -84.049 Base-Backbone interact. energy: 2.073 local terms energy: -88.663421 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -283.577435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.577435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.963202 (E_RNA) where: Base-Base interactions energy: -208.215 where: short stacking energy: -77.106 Base-Backbone interact. energy: 0.082 local terms energy: -75.829957 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -17.415 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: 7 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -246.496818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.496818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.825809 (E_RNA) where: Base-Base interactions energy: -179.156 where: short stacking energy: -66.465 Base-Backbone interact. energy: 0.303 local terms energy: -67.973688 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -11.694 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -200.698194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.698194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.314826 (E_RNA) where: Base-Base interactions energy: -140.776 where: short stacking energy: -48.696 Base-Backbone interact. energy: -0.424 local terms energy: -64.114428 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -5.614 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -349.680365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.680365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.750723 (E_RNA) where: Base-Base interactions energy: -249.677 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.569 local terms energy: -99.504898 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -25.274 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: 399 Temperature: 0.964286 Total energy: -325.578214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.578214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.823666 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -95.172 Base-Backbone interact. energy: -1.042 local terms energy: -95.437911 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -318.939910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.939910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.120666 (E_RNA) where: Base-Base interactions energy: -219.547 where: short stacking energy: -89.261 Base-Backbone interact. energy: -0.560 local terms energy: -99.013687 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -25.861 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: 5 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -314.399070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.399070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.680290 (E_RNA) where: Base-Base interactions energy: -226.726 where: short stacking energy: -87.092 Base-Backbone interact. energy: -0.051 local terms energy: -87.902817 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -269.013482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.013482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.138001 (E_RNA) where: Base-Base interactions energy: -184.080 where: short stacking energy: -73.163 Base-Backbone interact. energy: 2.389 local terms energy: -87.447554 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -254.603709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.603709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.793013 (E_RNA) where: Base-Base interactions energy: -186.777 where: short stacking energy: -60.047 Base-Backbone interact. energy: 0.628 local terms energy: -68.644691 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -11.256 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: 1 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -291.238940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.238940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.316812 (E_RNA) where: Base-Base interactions energy: -207.884 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.384 local terms energy: -83.048758 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -177.448494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.448494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.375254 (E_RNA) where: Base-Base interactions energy: -123.216 where: short stacking energy: -51.132 Base-Backbone interact. energy: -0.893 local terms energy: -59.266383 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 5.927 (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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -338.301267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.301267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.391543 (E_RNA) where: Base-Base interactions energy: -242.823 where: short stacking energy: -98.065 Base-Backbone interact. energy: -0.817 local terms energy: -94.751825 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -23.250 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: 4 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -319.060972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.121535 (E_RNA) where: Base-Base interactions energy: -226.127 where: short stacking energy: -90.634 Base-Backbone interact. energy: -0.505 local terms energy: -92.489439 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -320.379038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.379038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.461576 (E_RNA) where: Base-Base interactions energy: -234.015 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.946 local terms energy: -85.500120 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -20.387 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: 3 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -303.415465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.415465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.428299 (E_RNA) where: Base-Base interactions energy: -229.587 where: short stacking energy: -91.480 Base-Backbone interact. energy: -1.131 local terms energy: -72.710643 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -263.586991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.586991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.872976 (E_RNA) where: Base-Base interactions energy: -191.427 where: short stacking energy: -64.764 Base-Backbone interact. energy: 0.806 local terms energy: -73.252440 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -266.370259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.370259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.442415 (E_RNA) where: Base-Base interactions energy: -181.695 where: short stacking energy: -69.505 Base-Backbone interact. energy: 0.113 local terms energy: -84.860334 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -300.430255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.430255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.555443 (E_RNA) where: Base-Base interactions energy: -217.710 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.761 local terms energy: -82.085010 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -190.750794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.750794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.205870 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -48.368 Base-Backbone interact. energy: 3.472 local terms energy: -58.008168 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -339.068583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.068583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.112372 (E_RNA) where: Base-Base interactions energy: -240.270 where: short stacking energy: -100.618 Base-Backbone interact. energy: 0.680 local terms energy: -99.521851 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -24.973 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: 5 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -339.152214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.152214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.350113 (E_RNA) where: Base-Base interactions energy: -244.847 where: short stacking energy: -104.921 Base-Backbone interact. energy: -0.720 local terms energy: -93.782821 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -24.737 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: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -319.377328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.377328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.429001 (E_RNA) where: Base-Base interactions energy: -223.470 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.821 local terms energy: -95.138015 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -24.346 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: 3 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -310.159644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.159644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.271144 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.542 local terms energy: -92.767202 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -23.717 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: 2 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -262.476792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.476792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.921670 (E_RNA) where: Base-Base interactions energy: -187.380 where: short stacking energy: -77.485 Base-Backbone interact. energy: 1.566 local terms energy: -77.108058 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -13.679 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: 1 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -307.102948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.102948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.164233 (E_RNA) where: Base-Base interactions energy: -229.862 where: short stacking energy: -87.675 Base-Backbone interact. energy: -0.361 local terms energy: -76.942033 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -267.848997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.848997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.218751 (E_RNA) where: Base-Base interactions energy: -185.267 where: short stacking energy: -67.934 Base-Backbone interact. energy: -0.147 local terms energy: -82.805005 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -17.142 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -196.313008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.313008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.624220 (E_RNA) where: Base-Base interactions energy: -135.253 where: short stacking energy: -58.246 Base-Backbone interact. energy: 2.264 local terms energy: -69.634642 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 6.311 (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: 402 Temperature: 0.900000 Total energy: -345.132003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.132003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.142767 (E_RNA) where: Base-Base interactions energy: -249.279 where: short stacking energy: -93.776 Base-Backbone interact. energy: 0.745 local terms energy: -96.608931 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -334.845674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.845674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.942196 (E_RNA) where: Base-Base interactions energy: -233.310 where: short stacking energy: -96.929 Base-Backbone interact. energy: -0.681 local terms energy: -100.951514 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -23.496 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: 3 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -327.643565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.643565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.849052 (E_RNA) where: Base-Base interactions energy: -231.978 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.310 local terms energy: -95.561393 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -311.343087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.343087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.376797 (E_RNA) where: Base-Base interactions energy: -219.518 where: short stacking energy: -83.518 Base-Backbone interact. energy: -0.349 local terms energy: -91.508984 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -320.662087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.662087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.662087 (E_RNA) where: Base-Base interactions energy: -238.847 where: short stacking energy: -92.431 Base-Backbone interact. energy: -0.269 local terms energy: -81.545524 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -267.291888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.291888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.581171 (E_RNA) where: Base-Base interactions energy: -196.039 where: short stacking energy: -77.253 Base-Backbone interact. energy: 0.533 local terms energy: -72.075142 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -12.268 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -273.132121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.132121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.146393 (E_RNA) where: Base-Base interactions energy: -199.673 where: short stacking energy: -75.286 Base-Backbone interact. energy: 0.662 local terms energy: -74.135640 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -208.628260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.628260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.143599 (E_RNA) where: Base-Base interactions energy: -140.925 where: short stacking energy: -67.635 Base-Backbone interact. energy: -1.844 local terms energy: -71.374433 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -349.292063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.292063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.342256 (E_RNA) where: Base-Base interactions energy: -247.441 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.260 local terms energy: -101.641146 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -25.588 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: 3 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -330.147188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.147188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.238486 (E_RNA) where: Base-Base interactions energy: -238.138 where: short stacking energy: -90.825 Base-Backbone interact. energy: 0.061 local terms energy: -92.161872 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -323.806744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.806744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.861361 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -97.570 Base-Backbone interact. energy: -1.028 local terms energy: -91.116277 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -10.794 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -22.364 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: 1 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -323.109056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.109056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.314768 (E_RNA) where: Base-Base interactions energy: -234.419 where: short stacking energy: -94.974 Base-Backbone interact. energy: 0.057 local terms energy: -88.952301 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -296.350667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.350667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.031294 (E_RNA) where: Base-Base interactions energy: -212.417 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.529 local terms energy: -84.085498 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -20.633 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: 7 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -258.858179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.858179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.962603 (E_RNA) where: Base-Base interactions energy: -193.976 where: short stacking energy: -75.295 Base-Backbone interact. energy: 0.079 local terms energy: -65.065358 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -9.614 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -15.883 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: 403 Temperature: 1.285714 Total energy: -261.616996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.616996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.862339 (E_RNA) where: Base-Base interactions energy: -183.296 where: short stacking energy: -71.522 Base-Backbone interact. energy: 0.136 local terms energy: -78.702274 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -18.141 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: 403 Temperature: 1.350000 Total energy: -213.241021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.241021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.297884 (E_RNA) where: Base-Base interactions energy: -143.369 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.345 local terms energy: -73.584015 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -8.170 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -329.697102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.697102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.710184 (E_RNA) where: Base-Base interactions energy: -235.902 where: short stacking energy: -92.424 Base-Backbone interact. energy: 0.967 local terms energy: -94.775053 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -26.488 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: 5 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -333.207094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.207094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.372387 (E_RNA) where: Base-Base interactions energy: -232.906 where: short stacking energy: -89.465 Base-Backbone interact. energy: -0.554 local terms energy: -99.913318 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -25.325 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: 404 Temperature: 1.028571 Total energy: -324.520947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.520947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.732396 (E_RNA) where: Base-Base interactions energy: -230.802 where: short stacking energy: -90.624 Base-Backbone interact. energy: 0.832 local terms energy: -94.762232 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -318.948964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.948964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.084068 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.403 local terms energy: -83.410771 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -21.297 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: 4 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -293.811446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.811446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.895652 (E_RNA) where: Base-Base interactions energy: -208.229 where: short stacking energy: -74.714 Base-Backbone interact. energy: 0.485 local terms energy: -86.151454 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -20.649 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: 7 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -269.338375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.338375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.484035 (E_RNA) where: Base-Base interactions energy: -188.789 where: short stacking energy: -70.302 Base-Backbone interact. energy: -0.212 local terms energy: -80.483818 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -253.896894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.896894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.983978 (E_RNA) where: Base-Base interactions energy: -181.071 where: short stacking energy: -62.588 Base-Backbone interact. energy: 0.503 local terms energy: -73.415671 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -201.135564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.135564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.025562 (E_RNA) where: Base-Base interactions energy: -146.519 where: short stacking energy: -55.210 Base-Backbone interact. energy: 1.409 local terms energy: -57.915759 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -336.779636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.779636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.862879 (E_RNA) where: Base-Base interactions energy: -237.599 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.486 local terms energy: -98.777828 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -24.944 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: 5 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -339.675044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.675044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.778849 (E_RNA) where: Base-Base interactions energy: -240.164 where: short stacking energy: -95.815 Base-Backbone interact. energy: -0.258 local terms energy: -99.356624 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -316.795931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.795931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.896507 (E_RNA) where: Base-Base interactions energy: -229.581 where: short stacking energy: -83.020 Base-Backbone interact. energy: -0.604 local terms energy: -86.711492 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -20.620 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: 8 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -312.544611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.544611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.610462 (E_RNA) where: Base-Base interactions energy: -224.975 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.711 local terms energy: -86.924365 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -21.009 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: 405 Temperature: 1.157143 Total energy: -307.019311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.019311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.094844 (E_RNA) where: Base-Base interactions energy: -230.416 where: short stacking energy: -91.750 Base-Backbone interact. energy: -1.017 local terms energy: -75.662063 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -20.918 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: 7 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -269.379688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.379688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.702308 (E_RNA) where: Base-Base interactions energy: -193.899 where: short stacking energy: -68.883 Base-Backbone interact. energy: 0.148 local terms energy: -75.951528 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -14.060 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: 405 Temperature: 1.285714 Total energy: -250.440227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.440227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.559208 (E_RNA) where: Base-Base interactions energy: -193.453 where: short stacking energy: -66.572 Base-Backbone interact. energy: 3.568 local terms energy: -60.674370 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -17.034 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: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -216.399915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.399915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.700677 (E_RNA) where: Base-Base interactions energy: -148.771 where: short stacking energy: -62.761 Base-Backbone interact. energy: -0.023 local terms energy: -69.906794 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -340.934727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.934727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.962313 (E_RNA) where: Base-Base interactions energy: -242.045 where: short stacking energy: -92.122 Base-Backbone interact. energy: -1.624 local terms energy: -97.293282 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -23.487 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: 3 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -322.466774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.466774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.690845 (E_RNA) where: Base-Base interactions energy: -233.700 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.720 local terms energy: -88.270898 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -23.773 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: 406 Temperature: 1.028571 Total energy: -330.923869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.923869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.942168 (E_RNA) where: Base-Base interactions energy: -242.807 where: short stacking energy: -98.541 Base-Backbone interact. energy: -0.555 local terms energy: -87.579557 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -22.450 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: 1 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -305.947682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.176193 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -90.812 Base-Backbone interact. energy: -0.281 local terms energy: -89.260976 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -20.834 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: 7 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -286.184906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.184906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.239697 (E_RNA) where: Base-Base interactions energy: -197.508 where: short stacking energy: -77.462 Base-Backbone interact. energy: 0.661 local terms energy: -89.392307 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -299.970189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.970189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.223355 (E_RNA) where: Base-Base interactions energy: -223.394 where: short stacking energy: -89.831 Base-Backbone interact. energy: 1.406 local terms energy: -78.236205 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -21.203 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: 6 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -199.056770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.056770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.622632 (E_RNA) where: Base-Base interactions energy: -141.723 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.466 local terms energy: -60.433840 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -254.130348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.130348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.160918 (E_RNA) where: Base-Base interactions energy: -186.919 where: short stacking energy: -64.009 Base-Backbone interact. energy: 2.064 local terms energy: -69.305218 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -337.538078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.538078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.575641 (E_RNA) where: Base-Base interactions energy: -241.256 where: short stacking energy: -93.029 Base-Backbone interact. energy: -0.741 local terms energy: -95.579096 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -25.288 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: 407 Temperature: 0.964286 Total energy: -334.141570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.141570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.154366 (E_RNA) where: Base-Base interactions energy: -238.023 where: short stacking energy: -92.395 Base-Backbone interact. energy: -0.304 local terms energy: -95.827162 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -332.021485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.021485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.096391 (E_RNA) where: Base-Base interactions energy: -238.519 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.274 local terms energy: -93.303953 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -22.394 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: 407 Temperature: 1.092857 Total energy: -303.292465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.292465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422660 (E_RNA) where: Base-Base interactions energy: -219.517 where: short stacking energy: -85.482 Base-Backbone interact. energy: 0.510 local terms energy: -84.415556 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -277.610051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.610051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.736131 (E_RNA) where: Base-Base interactions energy: -191.753 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.063 local terms energy: -85.920439 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -16.607 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: 407 Temperature: 1.221429 Total energy: -287.171692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.171692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.479789 (E_RNA) where: Base-Base interactions energy: -212.570 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.166 local terms energy: -74.743536 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -206.714214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.714214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.730497 (E_RNA) where: Base-Base interactions energy: -143.089 where: short stacking energy: -53.299 Base-Backbone interact. energy: 1.667 local terms energy: -67.309040 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -246.544511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.544511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.888547 (E_RNA) where: Base-Base interactions energy: -178.773 where: short stacking energy: -63.221 Base-Backbone interact. energy: 1.437 local terms energy: -69.553381 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -334.183394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.183394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.342494 (E_RNA) where: Base-Base interactions energy: -233.172 where: short stacking energy: -91.343 Base-Backbone interact. energy: -0.497 local terms energy: -100.673526 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -323.230115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.230115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.320561 (E_RNA) where: Base-Base interactions energy: -243.601 where: short stacking energy: -95.518 Base-Backbone interact. energy: -0.840 local terms energy: -78.879571 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -332.631441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.631441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.778232 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -97.219 Base-Backbone interact. energy: -0.917 local terms energy: -90.760766 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -25.533 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: 3 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -329.996847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.996847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.065694 (E_RNA) where: Base-Base interactions energy: -236.115 where: short stacking energy: -93.614 Base-Backbone interact. energy: -0.634 local terms energy: -93.316610 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -21.839 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: 4 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -297.748213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.748213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.878657 (E_RNA) where: Base-Base interactions energy: -215.133 where: short stacking energy: -80.146 Base-Backbone interact. energy: -0.581 local terms energy: -82.165135 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -18.134 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: 7 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -269.928378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.928378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.063459 (E_RNA) where: Base-Base interactions energy: -185.876 where: short stacking energy: -77.379 Base-Backbone interact. energy: 1.695 local terms energy: -85.882544 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -20.411 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: 408 Temperature: 1.285714 Total energy: -254.144888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.144888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.335677 (E_RNA) where: Base-Base interactions energy: -186.872 where: short stacking energy: -73.685 Base-Backbone interact. energy: 0.141 local terms energy: -67.604555 where: bonds (distance) C4'-P energy: -7.287 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -12.545 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: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -206.288033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.288033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.417583 (E_RNA) where: Base-Base interactions energy: -146.604 where: short stacking energy: -47.600 Base-Backbone interact. energy: 1.651 local terms energy: -63.464661 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 2.130 (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: 409 Temperature: 0.900000 Total energy: -337.886458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.886458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.996643 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.598 local terms energy: -98.216755 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -24.599 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: 1 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -338.053689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.053689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.120169 (E_RNA) where: Base-Base interactions energy: -242.743 where: short stacking energy: -96.343 Base-Backbone interact. energy: -1.460 local terms energy: -93.916789 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -25.816 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: 409 Temperature: 1.028571 Total energy: -332.917825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.917825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.984142 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -89.296 Base-Backbone interact. energy: -0.829 local terms energy: -91.650560 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -22.749 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: 3 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -335.262181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.262181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.272169 (E_RNA) where: Base-Base interactions energy: -241.579 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.336 local terms energy: -93.356867 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -23.719 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: 4 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -284.570422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.570422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.785327 (E_RNA) where: Base-Base interactions energy: -196.836 where: short stacking energy: -69.772 Base-Backbone interact. energy: -0.757 local terms energy: -87.192693 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -20.449 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: 7 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -278.727045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.727045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.762710 (E_RNA) where: Base-Base interactions energy: -187.726 where: short stacking energy: -68.013 Base-Backbone interact. energy: -0.390 local terms energy: -90.647045 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -14.313 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: 409 Temperature: 1.285714 Total energy: -253.110867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.110867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.201014 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -64.789 Base-Backbone interact. energy: 1.351 local terms energy: -69.477816 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -187.179426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.179426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.300929 (E_RNA) where: Base-Base interactions energy: -132.189 where: short stacking energy: -42.949 Base-Backbone interact. energy: -0.580 local terms energy: -55.532377 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -345.200493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.200493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.319781 (E_RNA) where: Base-Base interactions energy: -243.455 where: short stacking energy: -99.967 Base-Backbone interact. energy: -1.551 local terms energy: -100.314612 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -25.272 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: 1 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -328.029449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.029449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.051982 (E_RNA) where: Base-Base interactions energy: -234.199 where: short stacking energy: -93.607 Base-Backbone interact. energy: -0.783 local terms energy: -93.069364 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -22.132 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: 3 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -327.381057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.381057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.486400 (E_RNA) where: Base-Base interactions energy: -239.399 where: short stacking energy: -88.995 Base-Backbone interact. energy: 1.018 local terms energy: -89.105352 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -319.026337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.026337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.080215 (E_RNA) where: Base-Base interactions energy: -230.387 where: short stacking energy: -86.443 Base-Backbone interact. energy: -0.420 local terms energy: -88.273197 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -262.969549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.969549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.138861 (E_RNA) where: Base-Base interactions energy: -184.481 where: short stacking energy: -72.129 Base-Backbone interact. energy: 0.224 local terms energy: -81.881951 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -291.805860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.805860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.858278 (E_RNA) where: Base-Base interactions energy: -205.365 where: short stacking energy: -70.587 Base-Backbone interact. energy: 2.368 local terms energy: -88.861231 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -266.470256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.470256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.590088 (E_RNA) where: Base-Base interactions energy: -189.402 where: short stacking energy: -69.459 Base-Backbone interact. energy: 5.680 local terms energy: -82.867896 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -14.922 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -185.708295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.708295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.558015 (E_RNA) where: Base-Base interactions energy: -125.008 where: short stacking energy: -59.442 Base-Backbone interact. energy: 0.346 local terms energy: -70.896037 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -345.613856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.613856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.647784 (E_RNA) where: Base-Base interactions energy: -246.283 where: short stacking energy: -102.798 Base-Backbone interact. energy: -0.461 local terms energy: -98.903668 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -23.062 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: 3 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -332.497969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.497969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635434 (E_RNA) where: Base-Base interactions energy: -243.397 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.310 local terms energy: -88.928923 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -22.412 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: 411 Temperature: 1.028571 Total energy: -327.775873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.775873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.019545 (E_RNA) where: Base-Base interactions energy: -227.951 where: short stacking energy: -99.023 Base-Backbone interact. energy: -1.000 local terms energy: -99.068402 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -315.254711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.254711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.368965 (E_RNA) where: Base-Base interactions energy: -234.921 where: short stacking energy: -93.587 Base-Backbone interact. energy: 0.291 local terms energy: -80.738631 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -22.389 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: 7 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -275.664033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.664033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.815371 (E_RNA) where: Base-Base interactions energy: -193.011 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.611 local terms energy: -82.192452 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -20.455 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: 411 Temperature: 1.221429 Total energy: -265.030805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.030805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.200743 (E_RNA) where: Base-Base interactions energy: -185.036 where: short stacking energy: -63.736 Base-Backbone interact. energy: 1.468 local terms energy: -81.633120 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -15.158 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: 411 Temperature: 1.285714 Total energy: -286.422545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.422545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.427776 (E_RNA) where: Base-Base interactions energy: -209.108 where: short stacking energy: -80.721 Base-Backbone interact. energy: -0.401 local terms energy: -76.918569 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -16.747 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -201.149116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.149116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.822496 (E_RNA) where: Base-Base interactions energy: -134.410 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.185 local terms energy: -73.227475 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 6.673 (S_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: 412 Temperature: 0.900000 Total energy: -332.164390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.164390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.174919 (E_RNA) where: Base-Base interactions energy: -247.504 where: short stacking energy: -95.035 Base-Backbone interact. energy: -0.740 local terms energy: -83.930073 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -332.204101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.204101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.315683 (E_RNA) where: Base-Base interactions energy: -238.123 where: short stacking energy: -94.484 Base-Backbone interact. energy: -0.525 local terms energy: -93.668226 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -23.450 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: 1 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -323.638816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.638816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.941398 (E_RNA) where: Base-Base interactions energy: -223.127 where: short stacking energy: -96.862 Base-Backbone interact. energy: -1.344 local terms energy: -99.470287 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -316.864928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.864928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.882921 (E_RNA) where: Base-Base interactions energy: -234.575 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.651 local terms energy: -81.656716 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -253.855153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.855153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.105269 (E_RNA) where: Base-Base interactions energy: -174.807 where: short stacking energy: -68.506 Base-Backbone interact. energy: -1.184 local terms energy: -79.113762 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -271.182017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.182017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.348478 (E_RNA) where: Base-Base interactions energy: -193.359 where: short stacking energy: -74.660 Base-Backbone interact. energy: 0.489 local terms energy: -78.478592 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -276.550463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.550463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.560117 (E_RNA) where: Base-Base interactions energy: -203.348 where: short stacking energy: -63.981 Base-Backbone interact. energy: -1.089 local terms energy: -72.123041 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -199.417919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.417919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.174195 (E_RNA) where: Base-Base interactions energy: -131.360 where: short stacking energy: -53.907 Base-Backbone interact. energy: -1.000 local terms energy: -70.813964 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 3.756 (S_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: 413 Temperature: 0.900000 Total energy: -340.688082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.688082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.738594 (E_RNA) where: Base-Base interactions energy: -249.474 where: short stacking energy: -90.226 Base-Backbone interact. energy: -1.189 local terms energy: -90.075673 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -22.530 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: 413 Temperature: 0.964286 Total energy: -331.321277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.321277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.526300 (E_RNA) where: Base-Base interactions energy: -230.940 where: short stacking energy: -92.360 Base-Backbone interact. energy: 2.046 local terms energy: -102.632455 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -25.965 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: 8 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -338.410844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.410844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.475124 (E_RNA) where: Base-Base interactions energy: -236.510 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.752 local terms energy: -101.213467 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -26.299 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: 5 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -309.748241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.748241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.915578 (E_RNA) where: Base-Base interactions energy: -227.548 where: short stacking energy: -87.596 Base-Backbone interact. energy: -0.564 local terms energy: -81.802849 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -23.228 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: 7 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -261.769830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.769830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.773759 (E_RNA) where: Base-Base interactions energy: -182.344 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.778 local terms energy: -78.651356 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -15.418 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: 413 Temperature: 1.221429 Total energy: -276.148976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.148976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.694610 (E_RNA) where: Base-Base interactions energy: -188.825 where: short stacking energy: -71.478 Base-Backbone interact. energy: -0.171 local terms energy: -87.698444 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -19.862 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: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -270.286923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.286923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.469724 (E_RNA) where: Base-Base interactions energy: -187.370 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.883 local terms energy: -82.217306 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -201.149462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.149462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.080926 (E_RNA) where: Base-Base interactions energy: -142.110 where: short stacking energy: -54.217 Base-Backbone interact. energy: -0.475 local terms energy: -61.495886 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -339.732250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.732250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.784429 (E_RNA) where: Base-Base interactions energy: -242.364 where: short stacking energy: -94.149 Base-Backbone interact. energy: -0.787 local terms energy: -96.633614 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -327.629525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.629525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.793613 (E_RNA) where: Base-Base interactions energy: -236.047 where: short stacking energy: -90.035 Base-Backbone interact. energy: -0.572 local terms energy: -91.174723 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -21.632 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: 8 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -308.963012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.963012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.384818 (E_RNA) where: Base-Base interactions energy: -227.224 where: short stacking energy: -82.396 Base-Backbone interact. energy: -0.589 local terms energy: -81.572627 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -21.358 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -320.705312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.705312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.890495 (E_RNA) where: Base-Base interactions energy: -228.795 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.844 local terms energy: -91.251726 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -21.462 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: 2 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -277.113497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.113497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.474035 (E_RNA) where: Base-Base interactions energy: -206.349 where: short stacking energy: -73.461 Base-Backbone interact. energy: -0.016 local terms energy: -71.109274 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -239.602952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.602952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.821191 (E_RNA) where: Base-Base interactions energy: -169.358 where: short stacking energy: -69.051 Base-Backbone interact. energy: -0.693 local terms energy: -70.771012 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -277.737859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.737859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.769235 (E_RNA) where: Base-Base interactions energy: -200.194 where: short stacking energy: -74.183 Base-Backbone interact. energy: -0.177 local terms energy: -77.398110 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -9.449 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -208.555578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.555578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.508464 (E_RNA) where: Base-Base interactions energy: -138.663 where: short stacking energy: -56.253 Base-Backbone interact. energy: -0.292 local terms energy: -72.553806 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 2.953 (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: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -345.314870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.314870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.364220 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -104.386 Base-Backbone interact. energy: -0.456 local terms energy: -94.482043 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -317.378087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.378087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.537117 (E_RNA) where: Base-Base interactions energy: -228.742 where: short stacking energy: -85.836 Base-Backbone interact. energy: -1.130 local terms energy: -87.665621 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -21.323 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: 3 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -331.652303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.652303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.790608 (E_RNA) where: Base-Base interactions energy: -234.666 where: short stacking energy: -86.990 Base-Backbone interact. energy: 0.015 local terms energy: -97.138994 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -21.071 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: 415 Temperature: 1.092857 Total energy: -326.716249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.716249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.818880 (E_RNA) where: Base-Base interactions energy: -245.130 where: short stacking energy: -91.836 Base-Backbone interact. energy: -0.339 local terms energy: -81.350696 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -20.463 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: 415 Temperature: 1.157143 Total energy: -280.692880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.692880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.727949 (E_RNA) where: Base-Base interactions energy: -197.542 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.317 local terms energy: -82.869655 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -281.425371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.425371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.434800 (E_RNA) where: Base-Base interactions energy: -205.725 where: short stacking energy: -74.126 Base-Backbone interact. energy: 0.597 local terms energy: -76.306228 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -9.351 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -21.954 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: 7 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -230.878993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.878993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.248795 (E_RNA) where: Base-Base interactions energy: -165.205 where: short stacking energy: -61.077 Base-Backbone interact. energy: 1.734 local terms energy: -67.778268 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -9.312 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -194.152542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.152542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.755230 (E_RNA) where: Base-Base interactions energy: -130.641 where: short stacking energy: -50.221 Base-Backbone interact. energy: 0.095 local terms energy: -71.209559 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -343.300033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.300033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.320443 (E_RNA) where: Base-Base interactions energy: -245.543 where: short stacking energy: -97.610 Base-Backbone interact. energy: 0.125 local terms energy: -97.902353 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -322.011023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.011023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.020399 (E_RNA) where: Base-Base interactions energy: -230.817 where: short stacking energy: -94.036 Base-Backbone interact. energy: -0.899 local terms energy: -90.305040 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -322.531725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.531725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.622207 (E_RNA) where: Base-Base interactions energy: -243.522 where: short stacking energy: -88.133 Base-Backbone interact. energy: 0.509 local terms energy: -79.610012 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -21.823 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: 5 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -313.908797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.908797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.103706 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -94.942 Base-Backbone interact. energy: -0.316 local terms energy: -78.465321 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -23.345 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: 4 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -296.300622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.300622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.441555 (E_RNA) where: Base-Base interactions energy: -203.333 where: short stacking energy: -76.858 Base-Backbone interact. energy: -0.433 local terms energy: -92.675170 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -269.500553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.500553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.807382 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -76.210 Base-Backbone interact. energy: 2.916 local terms energy: -82.973574 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -15.076 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: 7 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -245.431746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.431746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.696312 (E_RNA) where: Base-Base interactions energy: -175.150 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.495 local terms energy: -70.050627 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -13.531 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: 416 Temperature: 1.350000 Total energy: -217.404450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.404450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.532993 (E_RNA) where: Base-Base interactions energy: -156.169 where: short stacking energy: -53.641 Base-Backbone interact. energy: 0.702 local terms energy: -66.065540 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -336.975710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.975710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.013639 (E_RNA) where: Base-Base interactions energy: -240.045 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.580 local terms energy: -96.388625 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -322.591236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.591236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.819600 (E_RNA) where: Base-Base interactions energy: -227.842 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.448 local terms energy: -94.528980 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -26.404 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: 3 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -316.668511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.668511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.895719 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.776 local terms energy: -82.129341 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -21.831 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: 4 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -292.866831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.866831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.106521 (E_RNA) where: Base-Base interactions energy: -194.766 where: short stacking energy: -68.608 Base-Backbone interact. energy: -0.333 local terms energy: -98.006988 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -296.174334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.174334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.178050 (E_RNA) where: Base-Base interactions energy: -222.434 where: short stacking energy: -79.785 Base-Backbone interact. energy: -0.514 local terms energy: -73.230291 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -232.571745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.571745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.699881 (E_RNA) where: Base-Base interactions energy: -165.051 where: short stacking energy: -56.911 Base-Backbone interact. energy: 1.270 local terms energy: -68.918969 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -271.204647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.204647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.347869 (E_RNA) where: Base-Base interactions energy: -190.869 where: short stacking energy: -77.732 Base-Backbone interact. energy: 2.148 local terms energy: -82.626604 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -180.413303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.413303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.385839 (E_RNA) where: Base-Base interactions energy: -123.183 where: short stacking energy: -48.420 Base-Backbone interact. energy: -2.066 local terms energy: -58.136668 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -10.031 Dist. restrs. and SS energy: 2.973 (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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -338.818210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.818210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.893926 (E_RNA) where: Base-Base interactions energy: -233.980 where: short stacking energy: -97.539 Base-Backbone interact. energy: -1.142 local terms energy: -103.772455 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -24.155 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: 1 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -323.162767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.162767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.366454 (E_RNA) where: Base-Base interactions energy: -230.221 where: short stacking energy: -95.304 Base-Backbone interact. energy: -0.192 local terms energy: -92.953134 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -319.926612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.926612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.981909 (E_RNA) where: Base-Base interactions energy: -229.910 where: short stacking energy: -89.020 Base-Backbone interact. energy: 0.189 local terms energy: -90.260931 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -21.255 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: 418 Temperature: 1.092857 Total energy: -303.438832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.438832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.443510 (E_RNA) where: Base-Base interactions energy: -211.093 where: short stacking energy: -81.463 Base-Backbone interact. energy: 0.482 local terms energy: -92.832861 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -302.759489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.759489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.186948 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -77.037 Base-Backbone interact. energy: -0.494 local terms energy: -82.377197 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -254.203764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.203764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.691980 (E_RNA) where: Base-Base interactions energy: -181.144 where: short stacking energy: -63.925 Base-Backbone interact. energy: -1.080 local terms energy: -72.467969 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -259.089621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.089621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.570675 (E_RNA) where: Base-Base interactions energy: -180.806 where: short stacking energy: -77.701 Base-Backbone interact. energy: 0.896 local terms energy: -79.660857 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -187.599824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.599824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.014412 (E_RNA) where: Base-Base interactions energy: -135.240 where: short stacking energy: -61.167 Base-Backbone interact. energy: 1.784 local terms energy: -63.558919 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -11.187 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -337.306166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.306166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.352360 (E_RNA) where: Base-Base interactions energy: -240.265 where: short stacking energy: -98.540 Base-Backbone interact. energy: -1.736 local terms energy: -95.351599 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -320.150598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.150598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.157749 (E_RNA) where: Base-Base interactions energy: -231.231 where: short stacking energy: -87.578 Base-Backbone interact. energy: -0.509 local terms energy: -88.417576 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -323.081377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.081377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.154900 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.413 local terms energy: -93.630887 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -23.268 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: 5 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -311.584476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.584476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.810843 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -90.880 Base-Backbone interact. energy: -1.044 local terms energy: -91.947857 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -300.344149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.344149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.432757 (E_RNA) where: Base-Base interactions energy: -215.756 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.093 local terms energy: -84.583197 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -269.834508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.834508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.853811 (E_RNA) where: Base-Base interactions energy: -196.563 where: short stacking energy: -77.812 Base-Backbone interact. energy: 1.656 local terms energy: -74.947016 where: bonds (distance) C4'-P energy: -5.066 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -247.435772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.435772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.524869 (E_RNA) where: Base-Base interactions energy: -182.273 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.319 local terms energy: -64.933376 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -14.883 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: 419 Temperature: 1.350000 Total energy: -200.270170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.270170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.422125 (E_RNA) where: Base-Base interactions energy: -136.525 where: short stacking energy: -46.381 Base-Backbone interact. energy: -0.643 local terms energy: -65.254437 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -333.852540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.852540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.873796 (E_RNA) where: Base-Base interactions energy: -242.939 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.261 local terms energy: -90.674148 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -334.744711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.744711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.767387 (E_RNA) where: Base-Base interactions energy: -246.009 where: short stacking energy: -93.554 Base-Backbone interact. energy: 0.189 local terms energy: -88.947625 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -322.400825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.400825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.558702 (E_RNA) where: Base-Base interactions energy: -230.021 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.601 local terms energy: -91.936656 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -313.037677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.037677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.179341 (E_RNA) where: Base-Base interactions energy: -226.945 where: short stacking energy: -91.732 Base-Backbone interact. energy: -1.000 local terms energy: -85.234025 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -293.040175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.040175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.807888 (E_RNA) where: Base-Base interactions energy: -205.674 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.536 local terms energy: -87.598534 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -259.594465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.594465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.671856 (E_RNA) where: Base-Base interactions energy: -195.118 where: short stacking energy: -65.151 Base-Backbone interact. energy: -0.209 local terms energy: -64.344749 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -255.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.610280 (E_RNA) where: Base-Base interactions energy: -187.202 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.562 local terms energy: -67.846847 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -13.486 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: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -191.284763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.284763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.467738 (E_RNA) where: Base-Base interactions energy: -126.455 where: short stacking energy: -48.729 Base-Backbone interact. energy: -0.208 local terms energy: -65.805338 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -324.179791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.179791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.197849 (E_RNA) where: Base-Base interactions energy: -234.548 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.801 local terms energy: -88.849005 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -325.973238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.973238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.996095 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.617 local terms energy: -83.280228 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -320.420192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.420192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.609841 (E_RNA) where: Base-Base interactions energy: -230.485 where: short stacking energy: -84.587 Base-Backbone interact. energy: -1.060 local terms energy: -89.064841 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -291.673663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.673663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.715760 (E_RNA) where: Base-Base interactions energy: -209.439 where: short stacking energy: -81.604 Base-Backbone interact. energy: -0.620 local terms energy: -81.656061 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -21.055 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: 5 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -304.351172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.351172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.799625 (E_RNA) where: Base-Base interactions energy: -210.964 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.139 local terms energy: -93.696847 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -25.034 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: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -266.842969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.842969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.165579 (E_RNA) where: Base-Base interactions energy: -180.023 where: short stacking energy: -67.227 Base-Backbone interact. energy: 1.567 local terms energy: -88.710356 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -14.896 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: 7 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -245.603642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.603642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.920146 (E_RNA) where: Base-Base interactions energy: -174.860 where: short stacking energy: -59.135 Base-Backbone interact. energy: -1.549 local terms energy: -69.511729 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -10.500 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -178.958100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.751355 (E_RNA) where: Base-Base interactions energy: -115.788 where: short stacking energy: -48.314 Base-Backbone interact. energy: 0.183 local terms energy: -69.146664 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -5.667 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: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -331.684188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.875051 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -88.922 Base-Backbone interact. energy: -1.445 local terms energy: -100.829170 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -21.168 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: 8 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -323.057879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.057879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.127338 (E_RNA) where: Base-Base interactions energy: -230.941 where: short stacking energy: -88.337 Base-Backbone interact. energy: -0.902 local terms energy: -91.284443 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -325.942333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.942333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.273781 (E_RNA) where: Base-Base interactions energy: -237.319 where: short stacking energy: -91.336 Base-Backbone interact. energy: -0.169 local terms energy: -88.786093 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -294.864555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.864555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.979064 (E_RNA) where: Base-Base interactions energy: -203.981 where: short stacking energy: -77.571 Base-Backbone interact. energy: -0.515 local terms energy: -90.483314 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -18.314 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: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -280.911416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.911416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.169363 (E_RNA) where: Base-Base interactions energy: -196.815 where: short stacking energy: -84.363 Base-Backbone interact. energy: 0.811 local terms energy: -85.164979 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -320.634290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.634290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.672940 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.496 local terms energy: -86.745241 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -22.781 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: 422 Temperature: 1.285714 Total energy: -232.241916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.241916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.630432 (E_RNA) where: Base-Base interactions energy: -177.824 where: short stacking energy: -55.196 Base-Backbone interact. energy: -1.391 local terms energy: -53.415842 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -10.269 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: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -193.279344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.279344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.241215 (E_RNA) where: Base-Base interactions energy: -128.127 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.231 local terms energy: -70.883233 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 5.962 (S_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: 423 Temperature: 0.900000 Total energy: -330.322928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.322928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.379998 (E_RNA) where: Base-Base interactions energy: -241.107 where: short stacking energy: -89.406 Base-Backbone interact. energy: -1.919 local terms energy: -87.353755 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -335.378136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.378136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.470276 (E_RNA) where: Base-Base interactions energy: -238.914 where: short stacking energy: -88.925 Base-Backbone interact. energy: 0.145 local terms energy: -96.700600 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -328.997142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.997142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.154345 (E_RNA) where: Base-Base interactions energy: -238.251 where: short stacking energy: -87.763 Base-Backbone interact. energy: -0.419 local terms energy: -90.485021 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -283.489374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.489374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.577026 (E_RNA) where: Base-Base interactions energy: -192.658 where: short stacking energy: -78.786 Base-Backbone interact. energy: 1.893 local terms energy: -92.812445 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -23.257 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: 423 Temperature: 1.157143 Total energy: -288.751431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.751431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.869786 (E_RNA) where: Base-Base interactions energy: -199.606 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.766 local terms energy: -88.497797 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -303.339712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.339712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.373336 (E_RNA) where: Base-Base interactions energy: -224.150 where: short stacking energy: -90.139 Base-Backbone interact. energy: 0.067 local terms energy: -79.290655 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -240.651585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.651585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.878976 (E_RNA) where: Base-Base interactions energy: -174.823 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.482 local terms energy: -65.574243 where: bonds (distance) C4'-P energy: -5.887 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -207.350725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.350725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.655823 (E_RNA) where: Base-Base interactions energy: -150.543 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.915 local terms energy: -61.198182 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 5.305 (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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -346.341624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.341624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.356221 (E_RNA) where: Base-Base interactions energy: -261.683 where: short stacking energy: -96.947 Base-Backbone interact. energy: -0.551 local terms energy: -84.122008 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -22.148 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: 424 Temperature: 0.964286 Total energy: -328.351540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.351540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.459702 (E_RNA) where: Base-Base interactions energy: -233.568 where: short stacking energy: -87.493 Base-Backbone interact. energy: 0.193 local terms energy: -95.084143 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -291.502450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.502450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.605564 (E_RNA) where: Base-Base interactions energy: -202.976 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.464 local terms energy: -88.165118 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -15.709 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: 424 Temperature: 1.092857 Total energy: -305.919577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.919577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.133037 (E_RNA) where: Base-Base interactions energy: -215.184 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.705 local terms energy: -90.244640 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -23.035 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: 424 Temperature: 1.157143 Total energy: -294.805509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.805509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.894407 (E_RNA) where: Base-Base interactions energy: -212.709 where: short stacking energy: -82.372 Base-Backbone interact. energy: -0.401 local terms energy: -81.783602 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -296.416762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.416762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.560060 (E_RNA) where: Base-Base interactions energy: -217.134 where: short stacking energy: -77.775 Base-Backbone interact. energy: -0.309 local terms energy: -79.117447 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -21.239 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: 424 Temperature: 1.285714 Total energy: -238.220872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.220872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.392435 (E_RNA) where: Base-Base interactions energy: -176.900 where: short stacking energy: -61.911 Base-Backbone interact. energy: 1.389 local terms energy: -62.881486 where: bonds (distance) C4'-P energy: -5.464 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -11.600 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -209.553458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.553458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.500567 (E_RNA) where: Base-Base interactions energy: -138.066 where: short stacking energy: -64.780 Base-Backbone interact. energy: -0.540 local terms energy: -81.894624 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 10.947 (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: 425 Temperature: 0.900000 Total energy: -341.036227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.036227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.346550 (E_RNA) where: Base-Base interactions energy: -247.029 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.211 local terms energy: -94.106894 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -323.985648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.985648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.018346 (E_RNA) where: Base-Base interactions energy: -228.517 where: short stacking energy: -88.460 Base-Backbone interact. energy: 0.219 local terms energy: -95.720583 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -282.069876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.069876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.436069 (E_RNA) where: Base-Base interactions energy: -194.904 where: short stacking energy: -77.021 Base-Backbone interact. energy: 1.235 local terms energy: -88.766861 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -17.897 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -303.289674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.289674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.461422 (E_RNA) where: Base-Base interactions energy: -216.420 where: short stacking energy: -84.862 Base-Backbone interact. energy: -1.005 local terms energy: -86.036825 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -303.738816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.738816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.903852 (E_RNA) where: Base-Base interactions energy: -210.340 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.739 local terms energy: -92.824835 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -296.269269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.269269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.650903 (E_RNA) where: Base-Base interactions energy: -212.791 where: short stacking energy: -80.508 Base-Backbone interact. energy: -0.338 local terms energy: -83.521725 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -238.937234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.937234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.237109 (E_RNA) where: Base-Base interactions energy: -169.828 where: short stacking energy: -61.107 Base-Backbone interact. energy: 0.146 local terms energy: -69.555256 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -11.661 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -189.386178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.386178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.596501 (E_RNA) where: Base-Base interactions energy: -127.729 where: short stacking energy: -44.193 Base-Backbone interact. energy: -0.658 local terms energy: -73.209667 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 12.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -338.617406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.617406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.791346 (E_RNA) where: Base-Base interactions energy: -246.129 where: short stacking energy: -92.086 Base-Backbone interact. energy: 1.291 local terms energy: -93.954017 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -336.031754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.031754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.110699 (E_RNA) where: Base-Base interactions energy: -243.127 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.778 local terms energy: -92.206273 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -318.680080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.680080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.982479 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.618 local terms energy: -92.693266 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -23.670 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: 2 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -287.756795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.756795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.838480 (E_RNA) where: Base-Base interactions energy: -196.981 where: short stacking energy: -71.838 Base-Backbone interact. energy: -0.142 local terms energy: -90.715222 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -17.194 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: 5 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -307.139189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.139189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.214807 (E_RNA) where: Base-Base interactions energy: -225.792 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.248 local terms energy: -81.174942 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -21.873 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: 8 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -301.192272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.489083 (E_RNA) where: Base-Base interactions energy: -217.031 where: short stacking energy: -82.708 Base-Backbone interact. energy: 0.057 local terms energy: -84.514714 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -24.245 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: 7 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -239.581751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.581751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.673811 (E_RNA) where: Base-Base interactions energy: -173.326 where: short stacking energy: -59.821 Base-Backbone interact. energy: -1.217 local terms energy: -65.130327 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -194.720718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.720718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.745231 (E_RNA) where: Base-Base interactions energy: -140.591 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.371 local terms energy: -56.782884 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -348.065534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.065534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.163631 (E_RNA) where: Base-Base interactions energy: -251.334 where: short stacking energy: -94.146 Base-Backbone interact. energy: -0.254 local terms energy: -96.575439 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -20.617 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: 3 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -328.938877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.938877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.988853 (E_RNA) where: Base-Base interactions energy: -243.258 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.860 local terms energy: -84.871051 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -323.073010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.073010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.544708 (E_RNA) where: Base-Base interactions energy: -227.850 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.337 local terms energy: -95.357647 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -25.058 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: 5 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -307.074402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.074402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.198821 (E_RNA) where: Base-Base interactions energy: -215.784 where: short stacking energy: -77.777 Base-Backbone interact. energy: -0.738 local terms energy: -90.677303 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -274.866131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.866131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.124651 (E_RNA) where: Base-Base interactions energy: -197.255 where: short stacking energy: -73.862 Base-Backbone interact. energy: 0.926 local terms energy: -78.795622 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -291.269708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.269708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.492144 (E_RNA) where: Base-Base interactions energy: -204.764 where: short stacking energy: -74.713 Base-Backbone interact. energy: -1.985 local terms energy: -84.742707 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -238.031935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.031935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.094069 (E_RNA) where: Base-Base interactions energy: -175.474 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.543 local terms energy: -62.076412 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -201.494005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.494005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.578811 (E_RNA) where: Base-Base interactions energy: -144.094 where: short stacking energy: -59.275 Base-Backbone interact. energy: -1.949 local terms energy: -57.536393 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -4.166 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -337.046283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.046283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.124291 (E_RNA) where: Base-Base interactions energy: -245.472 where: short stacking energy: -94.835 Base-Backbone interact. energy: 0.728 local terms energy: -92.379502 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -340.920909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.920909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.920909 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -95.553 Base-Backbone interact. energy: -0.373 local terms energy: -87.532475 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -316.269880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.269880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.360881 (E_RNA) where: Base-Base interactions energy: -222.122 where: short stacking energy: -86.163 Base-Backbone interact. energy: -0.477 local terms energy: -93.762149 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -22.229 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: 5 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -303.066622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.066622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.166322 (E_RNA) where: Base-Base interactions energy: -224.010 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.488 local terms energy: -78.668634 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -23.011 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: 428 Temperature: 1.157143 Total energy: -305.657948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.657948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.738554 (E_RNA) where: Base-Base interactions energy: -216.248 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.539 local terms energy: -88.951073 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -266.842991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.842991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.887209 (E_RNA) where: Base-Base interactions energy: -201.218 where: short stacking energy: -69.632 Base-Backbone interact. energy: 0.025 local terms energy: -65.694419 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -11.173 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -241.423189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.423189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.086326 (E_RNA) where: Base-Base interactions energy: -169.561 where: short stacking energy: -66.221 Base-Backbone interact. energy: -0.133 local terms energy: -72.391841 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -203.848961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.848961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.222586 (E_RNA) where: Base-Base interactions energy: -142.054 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.417 local terms energy: -63.750835 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 2.374 (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: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -336.846019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.846019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.936062 (E_RNA) where: Base-Base interactions energy: -244.021 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.555 local terms energy: -92.359937 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -326.367977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.367977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.446183 (E_RNA) where: Base-Base interactions energy: -227.685 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.336 local terms energy: -98.424794 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -327.160042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.160042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.227785 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.248 local terms energy: -92.240198 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -25.190 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: 429 Temperature: 1.092857 Total energy: -311.616422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.616422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.724991 (E_RNA) where: Base-Base interactions energy: -216.470 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.369 local terms energy: -94.885681 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -22.347 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: 5 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -306.549129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.549129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.765625 (E_RNA) where: Base-Base interactions energy: -210.844 where: short stacking energy: -80.626 Base-Backbone interact. energy: -0.305 local terms energy: -95.616606 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -23.189 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: 429 Temperature: 1.221429 Total energy: -266.191355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.191355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.196223 (E_RNA) where: Base-Base interactions energy: -195.956 where: short stacking energy: -72.519 Base-Backbone interact. energy: 0.011 local terms energy: -70.251115 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -13.557 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: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -225.437551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.437551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.898698 (E_RNA) where: Base-Base interactions energy: -163.098 where: short stacking energy: -56.369 Base-Backbone interact. energy: 0.214 local terms energy: -63.015082 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -6.672 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -16.579 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: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -183.617950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.617950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.459065 (E_RNA) where: Base-Base interactions energy: -119.509 where: short stacking energy: -45.049 Base-Backbone interact. energy: 0.425 local terms energy: -70.375386 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -333.959290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.959290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.990140 (E_RNA) where: Base-Base interactions energy: -236.260 where: short stacking energy: -93.724 Base-Backbone interact. energy: -0.640 local terms energy: -97.090070 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -327.608815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.608815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.711491 (E_RNA) where: Base-Base interactions energy: -228.832 where: short stacking energy: -88.958 Base-Backbone interact. energy: -0.365 local terms energy: -98.514942 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -24.718 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: 430 Temperature: 1.028571 Total energy: -305.516817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.516817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.585821 (E_RNA) where: Base-Base interactions energy: -219.605 where: short stacking energy: -82.824 Base-Backbone interact. energy: 0.772 local terms energy: -86.752977 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -24.321 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: 430 Temperature: 1.092857 Total energy: -315.951327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.951327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.096784 (E_RNA) where: Base-Base interactions energy: -226.504 where: short stacking energy: -83.393 Base-Backbone interact. energy: -0.246 local terms energy: -89.345967 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -269.186310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.186310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.351666 (E_RNA) where: Base-Base interactions energy: -198.829 where: short stacking energy: -69.654 Base-Backbone interact. energy: 0.112 local terms energy: -70.635245 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -11.579 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -303.327329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.327329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.438600 (E_RNA) where: Base-Base interactions energy: -208.908 where: short stacking energy: -81.335 Base-Backbone interact. energy: 2.454 local terms energy: -96.984138 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -22.014 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: 430 Temperature: 1.285714 Total energy: -204.810430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.810430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.849223 (E_RNA) where: Base-Base interactions energy: -154.631 where: short stacking energy: -57.477 Base-Backbone interact. energy: -1.186 local terms energy: -52.033135 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -9.374 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -245.498689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.498689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.926483 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -70.176 Base-Backbone interact. energy: -0.175 local terms energy: -76.333277 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -326.072405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.072405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.099621 (E_RNA) where: Base-Base interactions energy: -231.381 where: short stacking energy: -90.221 Base-Backbone interact. energy: -0.524 local terms energy: -94.194597 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -23.372 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: 4 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -336.120561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.120561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.124402 (E_RNA) where: Base-Base interactions energy: -242.967 where: short stacking energy: -100.051 Base-Backbone interact. energy: -0.801 local terms energy: -92.356553 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -316.446493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.446493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.562397 (E_RNA) where: Base-Base interactions energy: -225.356 where: short stacking energy: -85.628 Base-Backbone interact. energy: -0.391 local terms energy: -90.815392 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -26.136 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: 431 Temperature: 1.092857 Total energy: -313.406245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.406245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.460998 (E_RNA) where: Base-Base interactions energy: -222.446 where: short stacking energy: -85.740 Base-Backbone interact. energy: -0.327 local terms energy: -90.688225 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -19.219 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: 2 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -280.895447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.895447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.010965 (E_RNA) where: Base-Base interactions energy: -196.186 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.596 local terms energy: -84.228196 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -17.624 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: 5 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -290.924592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.924592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.142046 (E_RNA) where: Base-Base interactions energy: -203.437 where: short stacking energy: -75.246 Base-Backbone interact. energy: -0.098 local terms energy: -87.607141 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -20.223 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: 6 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -209.673726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.786956 (E_RNA) where: Base-Base interactions energy: -147.503 where: short stacking energy: -59.029 Base-Backbone interact. energy: -0.754 local terms energy: -66.529288 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 5.113 (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: 431 Temperature: 1.350000 Total energy: -233.393524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.393524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.075542 (E_RNA) where: Base-Base interactions energy: -168.770 where: short stacking energy: -69.861 Base-Backbone interact. energy: 0.590 local terms energy: -65.895856 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -330.510881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.510881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.699327 (E_RNA) where: Base-Base interactions energy: -235.210 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.393 local terms energy: -95.096147 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -334.434036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.434036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.981094 (E_RNA) where: Base-Base interactions energy: -233.310 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.751 local terms energy: -100.919570 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -327.108189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.108189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.116160 (E_RNA) where: Base-Base interactions energy: -227.926 where: short stacking energy: -91.383 Base-Backbone interact. energy: -0.694 local terms energy: -98.496534 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -308.503524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.503524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.622968 (E_RNA) where: Base-Base interactions energy: -215.660 where: short stacking energy: -78.368 Base-Backbone interact. energy: 0.653 local terms energy: -93.616627 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -283.816872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.816872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.902464 (E_RNA) where: Base-Base interactions energy: -199.881 where: short stacking energy: -77.931 Base-Backbone interact. energy: 2.238 local terms energy: -86.260184 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -21.151 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: 432 Temperature: 1.221429 Total energy: -285.919462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.919462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.919462 (E_RNA) where: Base-Base interactions energy: -195.202 where: short stacking energy: -87.539 Base-Backbone interact. energy: -0.937 local terms energy: -89.780555 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -246.564620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.564620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.556628 (E_RNA) where: Base-Base interactions energy: -174.003 where: short stacking energy: -68.352 Base-Backbone interact. energy: -0.423 local terms energy: -73.130885 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -231.174034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.174034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.220608 (E_RNA) where: Base-Base interactions energy: -166.728 where: short stacking energy: -70.477 Base-Backbone interact. energy: 1.069 local terms energy: -73.561215 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 8.047 (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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -336.001317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.001317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.160956 (E_RNA) where: Base-Base interactions energy: -234.350 where: short stacking energy: -88.140 Base-Backbone interact. energy: -0.919 local terms energy: -100.891928 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -25.500 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: 4 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -331.192990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.192990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.223624 (E_RNA) where: Base-Base interactions energy: -234.434 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.626 local terms energy: -96.164103 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -22.117 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: 8 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -320.448043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.448043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455204 (E_RNA) where: Base-Base interactions energy: -230.332 where: short stacking energy: -89.146 Base-Backbone interact. energy: -0.494 local terms energy: -89.629171 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -317.384076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.384076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.618759 (E_RNA) where: Base-Base interactions energy: -234.589 where: short stacking energy: -95.090 Base-Backbone interact. energy: -0.390 local terms energy: -82.639618 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -292.714909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.714909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.909477 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -75.940 Base-Backbone interact. energy: 0.133 local terms energy: -88.794302 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -288.746054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.746054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.996427 (E_RNA) where: Base-Base interactions energy: -202.806 where: short stacking energy: -79.584 Base-Backbone interact. energy: -0.495 local terms energy: -85.694673 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -245.726845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.726845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.720618 (E_RNA) where: Base-Base interactions energy: -179.335 where: short stacking energy: -71.016 Base-Backbone interact. energy: 1.405 local terms energy: -74.790800 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -204.480661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.480661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.636337 (E_RNA) where: Base-Base interactions energy: -141.701 where: short stacking energy: -51.507 Base-Backbone interact. energy: -0.747 local terms energy: -69.187787 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 7.156 (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: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -338.334805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.334805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.529571 (E_RNA) where: Base-Base interactions energy: -236.297 where: short stacking energy: -97.026 Base-Backbone interact. energy: -0.746 local terms energy: -101.487375 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -28.153 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: 434 Temperature: 0.964286 Total energy: -320.880198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.880198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.060727 (E_RNA) where: Base-Base interactions energy: -227.808 where: short stacking energy: -96.546 Base-Backbone interact. energy: -1.349 local terms energy: -91.903357 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -24.162 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: 1 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -327.950274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.950274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.011795 (E_RNA) where: Base-Base interactions energy: -228.963 where: short stacking energy: -99.203 Base-Backbone interact. energy: -0.702 local terms energy: -98.347099 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -22.607 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: 434 Temperature: 1.092857 Total energy: -317.319752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.319752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.569698 (E_RNA) where: Base-Base interactions energy: -221.040 where: short stacking energy: -90.752 Base-Backbone interact. energy: 0.313 local terms energy: -96.842772 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -285.337658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.337658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.364384 (E_RNA) where: Base-Base interactions energy: -206.044 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.519 local terms energy: -78.801056 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -18.064 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: 434 Temperature: 1.221429 Total energy: -287.438554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.438554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.479788 (E_RNA) where: Base-Base interactions energy: -201.760 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.137 local terms energy: -85.582921 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -237.030158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.030158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.210115 (E_RNA) where: Base-Base interactions energy: -173.188 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.979 local terms energy: -69.042761 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -219.499280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.499280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.526800 (E_RNA) where: Base-Base interactions energy: -153.221 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.792 local terms energy: -68.514207 where: bonds (distance) C4'-P energy: -9.372 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -340.764799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.764799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.803005 (E_RNA) where: Base-Base interactions energy: -241.308 where: short stacking energy: -101.615 Base-Backbone interact. energy: -0.561 local terms energy: -98.934258 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -335.641734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.641734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.728834 (E_RNA) where: Base-Base interactions energy: -237.237 where: short stacking energy: -95.626 Base-Backbone interact. energy: -0.178 local terms energy: -98.313789 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -23.455 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: 435 Temperature: 1.028571 Total energy: -317.713725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.713725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.073950 (E_RNA) where: Base-Base interactions energy: -225.150 where: short stacking energy: -91.314 Base-Backbone interact. energy: -0.532 local terms energy: -92.391758 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -305.015001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.015001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.098442 (E_RNA) where: Base-Base interactions energy: -213.734 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.599 local terms energy: -90.765348 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -292.990850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.990850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.037777 (E_RNA) where: Base-Base interactions energy: -198.620 where: short stacking energy: -72.370 Base-Backbone interact. energy: -1.508 local terms energy: -92.910098 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -277.908159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.908159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.115731 (E_RNA) where: Base-Base interactions energy: -194.796 where: short stacking energy: -76.754 Base-Backbone interact. energy: 0.244 local terms energy: -83.564273 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -15.469 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: 7 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -241.942211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.942211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.631718 (E_RNA) where: Base-Base interactions energy: -168.530 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.266 local terms energy: -74.835470 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -210.878531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.878531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.121275 (E_RNA) where: Base-Base interactions energy: -149.655 where: short stacking energy: -45.215 Base-Backbone interact. energy: 0.098 local terms energy: -61.564544 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -10.509 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: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -343.501161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.501161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.680427 (E_RNA) where: Base-Base interactions energy: -238.187 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.686 local terms energy: -104.807530 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -333.920144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.920144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.981648 (E_RNA) where: Base-Base interactions energy: -248.691 where: short stacking energy: -94.937 Base-Backbone interact. energy: -0.701 local terms energy: -84.589935 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -23.204 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: 436 Temperature: 1.028571 Total energy: -322.178132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.178132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.283354 (E_RNA) where: Base-Base interactions energy: -236.417 where: short stacking energy: -88.531 Base-Backbone interact. energy: -0.492 local terms energy: -85.373950 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -20.405 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: 4 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -310.037827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.037827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.492098 (E_RNA) where: Base-Base interactions energy: -222.773 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.531 local terms energy: -87.188187 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -282.874568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.874568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.152902 (E_RNA) where: Base-Base interactions energy: -201.315 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.880 local terms energy: -80.958084 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -267.660980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.660980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.030344 (E_RNA) where: Base-Base interactions energy: -186.587 where: short stacking energy: -70.691 Base-Backbone interact. energy: 1.869 local terms energy: -83.311970 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -242.196365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.196365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.538478 (E_RNA) where: Base-Base interactions energy: -172.539 where: short stacking energy: -64.244 Base-Backbone interact. energy: -1.067 local terms energy: -68.932519 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -9.893 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -222.366370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.366370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325402 (E_RNA) where: Base-Base interactions energy: -147.367 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.325 local terms energy: -78.633122 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -2.265 tors. eta vs tors. theta energy: -16.127 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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -342.807950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.807950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.313370 (E_RNA) where: Base-Base interactions energy: -246.074 where: short stacking energy: -95.215 Base-Backbone interact. energy: -0.628 local terms energy: -96.611505 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -24.269 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: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -336.806046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.806046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.876967 (E_RNA) where: Base-Base interactions energy: -235.915 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.606 local terms energy: -100.356215 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -331.047477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.047477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.179300 (E_RNA) where: Base-Base interactions energy: -248.428 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.533 local terms energy: -82.218823 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -22.196 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: 8 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -298.694757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.694757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.209469 (E_RNA) where: Base-Base interactions energy: -204.290 where: short stacking energy: -81.525 Base-Backbone interact. energy: -1.063 local terms energy: -93.857099 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -21.590 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -298.395490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.395490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.956630 (E_RNA) where: Base-Base interactions energy: -215.659 where: short stacking energy: -86.888 Base-Backbone interact. energy: 0.263 local terms energy: -83.560125 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -20.449 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: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -256.744783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.744783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.824127 (E_RNA) where: Base-Base interactions energy: -179.600 where: short stacking energy: -66.131 Base-Backbone interact. energy: -0.667 local terms energy: -76.557094 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -202.744472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.744472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.076815 (E_RNA) where: Base-Base interactions energy: -147.092 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.430 local terms energy: -58.554765 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -215.993574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.993574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.211015 (E_RNA) where: Base-Base interactions energy: -150.071 where: short stacking energy: -62.564 Base-Backbone interact. energy: -0.910 local terms energy: -68.229880 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -8.041 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -342.457989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.457989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.599123 (E_RNA) where: Base-Base interactions energy: -244.980 where: short stacking energy: -94.701 Base-Backbone interact. energy: -0.793 local terms energy: -96.826806 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -338.987166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.987166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.014462 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.329 local terms energy: -97.812629 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -323.091240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.091240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.684248 (E_RNA) where: Base-Base interactions energy: -233.357 where: short stacking energy: -91.329 Base-Backbone interact. energy: -1.039 local terms energy: -89.287481 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -306.152802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.152802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.230119 (E_RNA) where: Base-Base interactions energy: -216.361 where: short stacking energy: -81.996 Base-Backbone interact. energy: -0.372 local terms energy: -89.496802 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -23.253 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: 4 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -274.023547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.023547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.402579 (E_RNA) where: Base-Base interactions energy: -200.828 where: short stacking energy: -73.431 Base-Backbone interact. energy: 1.072 local terms energy: -74.646566 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -266.007918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.007918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.048808 (E_RNA) where: Base-Base interactions energy: -182.805 where: short stacking energy: -68.914 Base-Backbone interact. energy: 0.095 local terms energy: -83.338997 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -220.614503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.614503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.432111 (E_RNA) where: Base-Base interactions energy: -148.985 where: short stacking energy: -60.092 Base-Backbone interact. energy: 2.367 local terms energy: -75.813873 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 1.818 (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: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -200.840248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.840248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.345518 (E_RNA) where: Base-Base interactions energy: -147.992 where: short stacking energy: -61.864 Base-Backbone interact. energy: -0.335 local terms energy: -59.017935 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -4.300 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 6.505 (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: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -349.844234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.844234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.857704 (E_RNA) where: Base-Base interactions energy: -253.228 where: short stacking energy: -95.423 Base-Backbone interact. energy: -0.632 local terms energy: -95.996793 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -332.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.782550 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -94.706 Base-Backbone interact. energy: -0.362 local terms energy: -98.597554 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -26.445 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: 439 Temperature: 1.028571 Total energy: -315.903823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.903823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.000845 (E_RNA) where: Base-Base interactions energy: -223.944 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.528 local terms energy: -91.528495 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -21.509 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: 439 Temperature: 1.092857 Total energy: -321.781712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.781712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.820083 (E_RNA) where: Base-Base interactions energy: -229.952 where: short stacking energy: -91.723 Base-Backbone interact. energy: -0.426 local terms energy: -91.442022 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -23.572 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: 439 Temperature: 1.157143 Total energy: -285.835804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.835804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.890154 (E_RNA) where: Base-Base interactions energy: -206.961 where: short stacking energy: -74.145 Base-Backbone interact. energy: -0.364 local terms energy: -78.564747 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -19.981 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: 439 Temperature: 1.221429 Total energy: -260.993858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.993858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.054660 (E_RNA) where: Base-Base interactions energy: -181.864 where: short stacking energy: -75.163 Base-Backbone interact. energy: 1.932 local terms energy: -81.122146 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -210.284761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.284761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.537807 (E_RNA) where: Base-Base interactions energy: -146.203 where: short stacking energy: -61.946 Base-Backbone interact. energy: -0.783 local terms energy: -66.551391 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -193.022936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.022936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.994727 (E_RNA) where: Base-Base interactions energy: -134.070 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.455 local terms energy: -68.469942 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -359.426473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.426473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.482060 (E_RNA) where: Base-Base interactions energy: -248.491 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.584 local terms energy: -110.406518 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -330.316341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.316341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.575276 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.436 local terms energy: -90.772213 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -22.524 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: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -331.980611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.980611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.980611 (E_RNA) where: Base-Base interactions energy: -235.977 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.760 local terms energy: -95.243342 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -296.832110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.832110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.984084 (E_RNA) where: Base-Base interactions energy: -213.832 where: short stacking energy: -83.403 Base-Backbone interact. energy: -0.207 local terms energy: -82.944947 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -21.917 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: 2 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -273.276906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.276906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478461 (E_RNA) where: Base-Base interactions energy: -187.464 where: short stacking energy: -71.462 Base-Backbone interact. energy: 0.169 local terms energy: -86.183114 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -281.692492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.692492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.185572 (E_RNA) where: Base-Base interactions energy: -195.955 where: short stacking energy: -75.899 Base-Backbone interact. energy: -0.462 local terms energy: -85.768205 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -21.722 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -208.224629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.224629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.452341 (E_RNA) where: Base-Base interactions energy: -149.122 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.289 local terms energy: -62.041113 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 3.228 (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: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -200.278696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.278696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.092174 (E_RNA) where: Base-Base interactions energy: -137.873 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.628 local terms energy: -65.591448 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -347.551319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.551319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.660972 (E_RNA) where: Base-Base interactions energy: -253.145 where: short stacking energy: -102.931 Base-Backbone interact. energy: 0.284 local terms energy: -94.800497 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -337.760401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.760401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.001102 (E_RNA) where: Base-Base interactions energy: -239.412 where: short stacking energy: -97.403 Base-Backbone interact. energy: -1.137 local terms energy: -97.451720 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -23.918 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: 8 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -312.662310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.662310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.919769 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -89.048 Base-Backbone interact. energy: 0.183 local terms energy: -83.287823 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -308.526850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.526850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.683812 (E_RNA) where: Base-Base interactions energy: -218.976 where: short stacking energy: -93.557 Base-Backbone interact. energy: 1.881 local terms energy: -91.589045 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -255.402417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.402417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.441219 (E_RNA) where: Base-Base interactions energy: -181.624 where: short stacking energy: -68.929 Base-Backbone interact. energy: 1.302 local terms energy: -75.119042 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -15.121 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: 4 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -290.288821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.288821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.385685 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -85.863 Base-Backbone interact. energy: 0.756 local terms energy: -78.316493 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -18.211 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: 7 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -216.365441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.365441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.726265 (E_RNA) where: Base-Base interactions energy: -142.510 where: short stacking energy: -53.863 Base-Backbone interact. energy: -0.453 local terms energy: -74.762443 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -215.033871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.033871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.918187 (E_RNA) where: Base-Base interactions energy: -149.033 where: short stacking energy: -63.139 Base-Backbone interact. energy: 0.829 local terms energy: -68.714694 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -340.845241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.845241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.924601 (E_RNA) where: Base-Base interactions energy: -240.183 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.002 local terms energy: -100.738661 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -26.947 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: 1 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -328.125507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.125507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.172796 (E_RNA) where: Base-Base interactions energy: -229.025 where: short stacking energy: -95.573 Base-Backbone interact. energy: -0.091 local terms energy: -99.057085 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -303.780642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.780642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.005375 (E_RNA) where: Base-Base interactions energy: -221.946 where: short stacking energy: -81.964 Base-Backbone interact. energy: -0.462 local terms energy: -81.597416 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -309.412371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.412371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.598029 (E_RNA) where: Base-Base interactions energy: -219.519 where: short stacking energy: -91.322 Base-Backbone interact. energy: -0.204 local terms energy: -89.874724 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -22.679 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: 4 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -287.401477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.401477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.823934 (E_RNA) where: Base-Base interactions energy: -204.555 where: short stacking energy: -80.586 Base-Backbone interact. energy: 0.663 local terms energy: -83.931614 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -257.831170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.831170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.187504 (E_RNA) where: Base-Base interactions energy: -183.835 where: short stacking energy: -73.709 Base-Backbone interact. energy: 2.608 local terms energy: -76.960437 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -16.169 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -211.642137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.642137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.584112 (E_RNA) where: Base-Base interactions energy: -143.221 where: short stacking energy: -53.656 Base-Backbone interact. energy: -0.211 local terms energy: -69.152824 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -197.625370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.625370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.226278 (E_RNA) where: Base-Base interactions energy: -135.072 where: short stacking energy: -49.714 Base-Backbone interact. energy: -0.282 local terms energy: -66.872950 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -6.892 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: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -341.905980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.905980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.922507 (E_RNA) where: Base-Base interactions energy: -246.083 where: short stacking energy: -98.818 Base-Backbone interact. energy: -0.794 local terms energy: -95.045771 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -25.220 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: 1 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -329.233998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.233998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.238528 (E_RNA) where: Base-Base interactions energy: -233.044 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.305 local terms energy: -95.888802 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -327.193026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.193026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.302877 (E_RNA) where: Base-Base interactions energy: -234.941 where: short stacking energy: -96.051 Base-Backbone interact. energy: -0.161 local terms energy: -92.200952 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -300.645810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.645810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.710727 (E_RNA) where: Base-Base interactions energy: -212.467 where: short stacking energy: -83.927 Base-Backbone interact. energy: -0.298 local terms energy: -87.945812 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -19.633 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: 4 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -297.476211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.476211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.551470 (E_RNA) where: Base-Base interactions energy: -218.187 where: short stacking energy: -80.564 Base-Backbone interact. energy: 1.132 local terms energy: -80.497323 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -256.402644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.402644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.606642 (E_RNA) where: Base-Base interactions energy: -183.263 where: short stacking energy: -70.160 Base-Backbone interact. energy: 1.499 local terms energy: -74.842616 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -15.085 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: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -216.559837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.559837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.937606 (E_RNA) where: Base-Base interactions energy: -141.851 where: short stacking energy: -63.039 Base-Backbone interact. energy: -1.293 local terms energy: -75.793496 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -191.919563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.919563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.723829 (E_RNA) where: Base-Base interactions energy: -125.092 where: short stacking energy: -48.226 Base-Backbone interact. energy: -0.351 local terms energy: -70.280348 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 3.804 (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: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -338.060114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.060114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.141088 (E_RNA) where: Base-Base interactions energy: -244.083 where: short stacking energy: -100.157 Base-Backbone interact. energy: -0.705 local terms energy: -93.352722 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -25.009 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: 1 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -326.483683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.483683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.539954 (E_RNA) where: Base-Base interactions energy: -235.215 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.697 local terms energy: -90.628063 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -300.290811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.290811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.378038 (E_RNA) where: Base-Base interactions energy: -210.210 where: short stacking energy: -79.848 Base-Backbone interact. energy: -0.317 local terms energy: -89.851000 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -319.528598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.528598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.119558 (E_RNA) where: Base-Base interactions energy: -229.454 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.707 local terms energy: -89.957843 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.591 (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: 4 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -288.782361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.782361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.930926 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -75.733 Base-Backbone interact. energy: -0.474 local terms energy: -88.323937 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -273.685197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.685197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.827890 (E_RNA) where: Base-Base interactions energy: -193.532 where: short stacking energy: -75.160 Base-Backbone interact. energy: 0.623 local terms energy: -80.918541 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -201.347284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.347284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.638302 (E_RNA) where: Base-Base interactions energy: -135.967 where: short stacking energy: -54.896 Base-Backbone interact. energy: -0.216 local terms energy: -71.455817 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -15.188 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -214.424444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.424444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.056397 (E_RNA) where: Base-Base interactions energy: -142.874 where: short stacking energy: -44.737 Base-Backbone interact. energy: 0.642 local terms energy: -75.824114 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -337.777424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.777424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.788397 (E_RNA) where: Base-Base interactions energy: -240.692 where: short stacking energy: -96.303 Base-Backbone interact. energy: -0.540 local terms energy: -96.557125 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -24.508 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: 445 Temperature: 0.964286 Total energy: -332.808418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.808418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.821947 (E_RNA) where: Base-Base interactions energy: -244.099 where: short stacking energy: -95.794 Base-Backbone interact. energy: -0.577 local terms energy: -88.145920 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -317.570271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.570271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.616223 (E_RNA) where: Base-Base interactions energy: -218.475 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.590 local terms energy: -98.551433 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -22.243 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -309.455455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.455455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.541221 (E_RNA) where: Base-Base interactions energy: -224.032 where: short stacking energy: -83.946 Base-Backbone interact. energy: -0.678 local terms energy: -84.831945 where: bonds (distance) C4'-P energy: -8.112 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -306.126022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.233215 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -91.044 Base-Backbone interact. energy: -0.583 local terms energy: -88.226632 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -273.557338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.557338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.649004 (E_RNA) where: Base-Base interactions energy: -198.710 where: short stacking energy: -74.075 Base-Backbone interact. energy: 1.720 local terms energy: -76.658308 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -17.008 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: 445 Temperature: 1.285714 Total energy: -182.824666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.824666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.135580 (E_RNA) where: Base-Base interactions energy: -122.641 where: short stacking energy: -47.381 Base-Backbone interact. energy: -0.409 local terms energy: -70.085904 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -204.159951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.159951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.705137 (E_RNA) where: Base-Base interactions energy: -139.632 where: short stacking energy: -51.274 Base-Backbone interact. energy: -0.197 local terms energy: -65.875579 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -339.492241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.492241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.516606 (E_RNA) where: Base-Base interactions energy: -243.519 where: short stacking energy: -103.537 Base-Backbone interact. energy: -0.441 local terms energy: -95.556122 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -24.883 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: 446 Temperature: 0.964286 Total energy: -338.915244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.915244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.024789 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.549 local terms energy: -95.899363 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -314.459680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.459680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.748855 (E_RNA) where: Base-Base interactions energy: -223.205 where: short stacking energy: -91.763 Base-Backbone interact. energy: -0.466 local terms energy: -91.077935 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -313.640321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.640321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.640321 (E_RNA) where: Base-Base interactions energy: -222.259 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.558 local terms energy: -90.823499 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -265.405073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.405073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.912136 (E_RNA) where: Base-Base interactions energy: -189.507 where: short stacking energy: -76.007 Base-Backbone interact. energy: 1.894 local terms energy: -78.299753 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -304.555834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.555834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.602096 (E_RNA) where: Base-Base interactions energy: -216.027 where: short stacking energy: -87.577 Base-Backbone interact. energy: -0.434 local terms energy: -88.141954 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -22.611 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: 446 Temperature: 1.285714 Total energy: -193.095015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.095015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.336875 (E_RNA) where: Base-Base interactions energy: -137.503 where: short stacking energy: -60.209 Base-Backbone interact. energy: -0.236 local terms energy: -60.597823 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 5.242 (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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -180.363795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.363795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.121997 (E_RNA) where: Base-Base interactions energy: -119.949 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.405 local terms energy: -63.768000 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -324.338077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.338077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.402773 (E_RNA) where: Base-Base interactions energy: -240.545 where: short stacking energy: -97.348 Base-Backbone interact. energy: -0.662 local terms energy: -83.195489 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -23.602 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: 5 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -330.666714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.666714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.719777 (E_RNA) where: Base-Base interactions energy: -242.697 where: short stacking energy: -98.533 Base-Backbone interact. energy: 0.934 local terms energy: -88.956382 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -334.366967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.366967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423523 (E_RNA) where: Base-Base interactions energy: -242.103 where: short stacking energy: -99.207 Base-Backbone interact. energy: -0.816 local terms energy: -91.504350 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -310.417925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.417925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.578894 (E_RNA) where: Base-Base interactions energy: -217.990 where: short stacking energy: -85.099 Base-Backbone interact. energy: 1.632 local terms energy: -94.221165 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -276.425746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.425746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.470031 (E_RNA) where: Base-Base interactions energy: -202.267 where: short stacking energy: -81.833 Base-Backbone interact. energy: 1.444 local terms energy: -75.647283 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -15.961 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: 8 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -288.247494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.247494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.364382 (E_RNA) where: Base-Base interactions energy: -205.135 where: short stacking energy: -84.483 Base-Backbone interact. energy: 1.521 local terms energy: -84.750972 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -201.167493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.167493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.387657 (E_RNA) where: Base-Base interactions energy: -141.595 where: short stacking energy: -55.835 Base-Backbone interact. energy: -0.275 local terms energy: -62.517844 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -193.352298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.352298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.042059 (E_RNA) where: Base-Base interactions energy: -133.160 where: short stacking energy: -42.703 Base-Backbone interact. energy: -1.023 local terms energy: -63.859294 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -3.972 Dist. restrs. and SS energy: 4.690 (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: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -333.956201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.956201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.107364 (E_RNA) where: Base-Base interactions energy: -232.716 where: short stacking energy: -92.995 Base-Backbone interact. energy: -0.494 local terms energy: -100.896839 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -321.723106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.723106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.951877 (E_RNA) where: Base-Base interactions energy: -233.660 where: short stacking energy: -92.879 Base-Backbone interact. energy: 1.727 local terms energy: -90.018555 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -21.093 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: 3 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -321.705071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.705071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.864387 (E_RNA) where: Base-Base interactions energy: -226.570 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.506 local terms energy: -94.788246 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -308.307459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.307459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.463145 (E_RNA) where: Base-Base interactions energy: -211.556 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.336 local terms energy: -96.571033 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -309.963228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.963228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.039152 (E_RNA) where: Base-Base interactions energy: -223.125 where: short stacking energy: -88.995 Base-Backbone interact. energy: 0.654 local terms energy: -87.568329 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -16.832 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: 448 Temperature: 1.221429 Total energy: -273.049085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.049085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.182586 (E_RNA) where: Base-Base interactions energy: -193.252 where: short stacking energy: -70.022 Base-Backbone interact. energy: 1.652 local terms energy: -81.582115 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -18.736 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: 6 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -205.973552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.973552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.422159 (E_RNA) where: Base-Base interactions energy: -149.679 where: short stacking energy: -55.480 Base-Backbone interact. energy: -0.215 local terms energy: -60.528243 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -184.357053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.357053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.814087 (E_RNA) where: Base-Base interactions energy: -128.938 where: short stacking energy: -48.633 Base-Backbone interact. energy: -0.681 local terms energy: -57.195586 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -326.806225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.806225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.009214 (E_RNA) where: Base-Base interactions energy: -228.513 where: short stacking energy: -86.460 Base-Backbone interact. energy: -0.523 local terms energy: -97.973630 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -330.417936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.417936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.823794 (E_RNA) where: Base-Base interactions energy: -235.702 where: short stacking energy: -93.957 Base-Backbone interact. energy: -1.263 local terms energy: -93.859163 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -23.604 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -318.804037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.804037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.818751 (E_RNA) where: Base-Base interactions energy: -226.285 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.498 local terms energy: -92.035022 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -312.207580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.207580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.296139 (E_RNA) where: Base-Base interactions energy: -218.665 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.554 local terms energy: -93.077692 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -297.041699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.041699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.229227 (E_RNA) where: Base-Base interactions energy: -213.361 where: short stacking energy: -81.077 Base-Backbone interact. energy: -1.751 local terms energy: -82.116911 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -281.249896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.249896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.287992 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -75.388 Base-Backbone interact. energy: 1.340 local terms energy: -68.241191 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -220.705027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.705027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.206595 (E_RNA) where: Base-Base interactions energy: -151.706 where: short stacking energy: -59.975 Base-Backbone interact. energy: -0.781 local terms energy: -73.719987 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 5.502 (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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -191.095487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.095487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.337625 (E_RNA) where: Base-Base interactions energy: -131.046 where: short stacking energy: -50.364 Base-Backbone interact. energy: 1.079 local terms energy: -62.370581 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -8.167 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -324.331839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.331839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.358137 (E_RNA) where: Base-Base interactions energy: -218.413 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.385 local terms energy: -105.560726 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -333.992989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.992989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.115484 (E_RNA) where: Base-Base interactions energy: -244.115 where: short stacking energy: -102.160 Base-Backbone interact. energy: 0.152 local terms energy: -90.152611 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -25.689 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: 8 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -317.234749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.234749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.395937 (E_RNA) where: Base-Base interactions energy: -225.563 where: short stacking energy: -94.037 Base-Backbone interact. energy: -0.513 local terms energy: -91.319871 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -314.931861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.931861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.061441 (E_RNA) where: Base-Base interactions energy: -220.373 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.576 local terms energy: -94.111750 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -19.374 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: 4 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -301.189947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.189947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.399891 (E_RNA) where: Base-Base interactions energy: -214.956 where: short stacking energy: -85.151 Base-Backbone interact. energy: -0.498 local terms energy: -85.946274 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -21.497 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: 2 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -265.772604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.772604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.780714 (E_RNA) where: Base-Base interactions energy: -193.138 where: short stacking energy: -70.330 Base-Backbone interact. energy: 4.598 local terms energy: -77.240604 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -12.484 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: 450 Temperature: 1.285714 Total energy: -194.187893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.187893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.405169 (E_RNA) where: Base-Base interactions energy: -127.937 where: short stacking energy: -50.568 Base-Backbone interact. energy: -0.369 local terms energy: -73.099450 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -201.795187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.795187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.973898 (E_RNA) where: Base-Base interactions energy: -144.044 where: short stacking energy: -60.454 Base-Backbone interact. energy: -0.216 local terms energy: -66.714437 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -322.843029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.843029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.073143 (E_RNA) where: Base-Base interactions energy: -223.377 where: short stacking energy: -90.323 Base-Backbone interact. energy: -0.415 local terms energy: -99.281386 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -327.635755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.635755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.895385 (E_RNA) where: Base-Base interactions energy: -236.059 where: short stacking energy: -95.073 Base-Backbone interact. energy: -0.994 local terms energy: -90.842386 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -23.684 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: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -319.961954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.961954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.077630 (E_RNA) where: Base-Base interactions energy: -226.957 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.682 local terms energy: -92.438819 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -25.616 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: 4 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -319.742695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.742695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.761544 (E_RNA) where: Base-Base interactions energy: -227.254 where: short stacking energy: -85.404 Base-Backbone interact. energy: 2.192 local terms energy: -94.699916 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -302.347458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.347458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.472966 (E_RNA) where: Base-Base interactions energy: -213.263 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.585 local terms energy: -88.625116 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -18.993 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: 451 Temperature: 1.221429 Total energy: -272.055337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.055337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.215411 (E_RNA) where: Base-Base interactions energy: -208.116 where: short stacking energy: -74.461 Base-Backbone interact. energy: -0.363 local terms energy: -63.736269 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -10.478 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -14.662 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: 7 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -198.451413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.451413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.479321 (E_RNA) where: Base-Base interactions energy: -145.850 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.214 local terms energy: -61.415232 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -191.731073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.731073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.480119 (E_RNA) where: Base-Base interactions energy: -133.829 where: short stacking energy: -44.968 Base-Backbone interact. energy: 2.832 local terms energy: -67.483489 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 6.749 (S_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: 452 Temperature: 0.900000 Total energy: -333.755272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.755272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.799444 (E_RNA) where: Base-Base interactions energy: -247.046 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.577 local terms energy: -86.176269 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -23.929 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: 5 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -323.780475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.780475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.974639 (E_RNA) where: Base-Base interactions energy: -228.430 where: short stacking energy: -98.440 Base-Backbone interact. energy: -0.709 local terms energy: -94.835681 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -298.767558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.767558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.915132 (E_RNA) where: Base-Base interactions energy: -211.553 where: short stacking energy: -74.166 Base-Backbone interact. energy: 1.152 local terms energy: -88.514374 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -312.847321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.847321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.968023 (E_RNA) where: Base-Base interactions energy: -229.544 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.833 local terms energy: -82.590972 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -288.161419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.161419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.166110 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.131 local terms energy: -79.229314 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -16.617 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: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -296.023047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.023047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.218125 (E_RNA) where: Base-Base interactions energy: -214.203 where: short stacking energy: -83.617 Base-Backbone interact. energy: -1.217 local terms energy: -80.798418 where: bonds (distance) C4'-P energy: -6.239 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -202.621985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.621985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.205711 (E_RNA) where: Base-Base interactions energy: -143.415 where: short stacking energy: -50.293 Base-Backbone interact. energy: 0.126 local terms energy: -64.916780 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -197.892880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.892880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.645867 (E_RNA) where: Base-Base interactions energy: -141.772 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.540 local terms energy: -60.333322 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -6.751 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 4.753 (S_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: 453 Temperature: 0.900000 Total energy: -345.341649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.341649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.354973 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -94.822 Base-Backbone interact. energy: -0.450 local terms energy: -104.002167 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -26.122 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: 5 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -317.378089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.378089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.440508 (E_RNA) where: Base-Base interactions energy: -226.801 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.695 local terms energy: -89.945159 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -305.174461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.174461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.199401 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -81.320 Base-Backbone interact. energy: -0.394 local terms energy: -82.685104 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -310.729995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.729995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.773327 (E_RNA) where: Base-Base interactions energy: -226.655 where: short stacking energy: -79.262 Base-Backbone interact. energy: -1.155 local terms energy: -82.963898 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -20.040 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: 2 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -288.202179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.202179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.202179 (E_RNA) where: Base-Base interactions energy: -208.457 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.129 local terms energy: -79.616624 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -308.578166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.578166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805704 (E_RNA) where: Base-Base interactions energy: -222.315 where: short stacking energy: -93.518 Base-Backbone interact. energy: -0.622 local terms energy: -85.868640 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -192.088340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.088340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.060124 (E_RNA) where: Base-Base interactions energy: -135.331 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.243 local terms energy: -62.486178 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -204.483319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.483319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.719378 (E_RNA) where: Base-Base interactions energy: -142.461 where: short stacking energy: -62.168 Base-Backbone interact. energy: 1.960 local terms energy: -66.218031 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -340.475016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.475016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.709607 (E_RNA) where: Base-Base interactions energy: -241.918 where: short stacking energy: -97.835 Base-Backbone interact. energy: -0.628 local terms energy: -98.162786 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -23.959 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: 5 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -324.314681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.314681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.380761 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -93.234 Base-Backbone interact. energy: -0.241 local terms energy: -99.187225 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -21.706 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: 454 Temperature: 1.028571 Total energy: -304.751164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.751164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.785227 (E_RNA) where: Base-Base interactions energy: -222.123 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.256 local terms energy: -82.405899 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -20.912 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: 4 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -312.627444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.627444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.740410 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.578 local terms energy: -90.957336 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -307.487359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.487359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.662927 (E_RNA) where: Base-Base interactions energy: -216.851 where: short stacking energy: -89.273 Base-Backbone interact. energy: -0.598 local terms energy: -90.213650 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -25.239 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: 454 Temperature: 1.221429 Total energy: -273.852166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.852166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.024197 (E_RNA) where: Base-Base interactions energy: -189.011 where: short stacking energy: -70.857 Base-Backbone interact. energy: -0.493 local terms energy: -84.520148 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -17.279 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: 6 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -200.874000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.874000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.354811 (E_RNA) where: Base-Base interactions energy: -139.673 where: short stacking energy: -53.701 Base-Backbone interact. energy: 0.627 local terms energy: -65.308960 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 3.481 (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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -176.785233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.785233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.127656 (E_RNA) where: Base-Base interactions energy: -126.760 where: short stacking energy: -46.508 Base-Backbone interact. energy: -0.420 local terms energy: -56.947222 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -342.405737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.405737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.428729 (E_RNA) where: Base-Base interactions energy: -249.455 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.274 local terms energy: -92.699435 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -23.551 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: 5 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -331.612962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.612962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.911329 (E_RNA) where: Base-Base interactions energy: -232.893 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.443 local terms energy: -98.574433 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -22.555 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: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -303.016847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.016847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.223092 (E_RNA) where: Base-Base interactions energy: -225.198 where: short stacking energy: -78.536 Base-Backbone interact. energy: 1.320 local terms energy: -79.345352 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -19.625 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: 1 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -321.891485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.891485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.224412 (E_RNA) where: Base-Base interactions energy: -240.656 where: short stacking energy: -94.114 Base-Backbone interact. energy: -0.471 local terms energy: -81.097104 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -318.777415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.777415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.830720 (E_RNA) where: Base-Base interactions energy: -226.022 where: short stacking energy: -88.385 Base-Backbone interact. energy: -0.327 local terms energy: -92.481742 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -270.787064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.787064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.921146 (E_RNA) where: Base-Base interactions energy: -191.506 where: short stacking energy: -66.663 Base-Backbone interact. energy: 0.828 local terms energy: -80.243310 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -14.655 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: 6 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -207.242312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.242312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.183696 (E_RNA) where: Base-Base interactions energy: -144.439 where: short stacking energy: -56.075 Base-Backbone interact. energy: -0.643 local terms energy: -65.101947 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 2.941 (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: 455 Temperature: 1.350000 Total energy: -195.663903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.663903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.949154 (E_RNA) where: Base-Base interactions energy: -129.104 where: short stacking energy: -58.090 Base-Backbone interact. energy: -0.661 local terms energy: -67.184641 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 1.285 (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: 456 Temperature: 0.900000 Total energy: -337.302184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.302184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.379701 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -96.671 Base-Backbone interact. energy: -1.215 local terms energy: -100.005041 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -22.978 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: 3 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -325.108266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.108266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.237656 (E_RNA) where: Base-Base interactions energy: -234.103 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.282 local terms energy: -90.852479 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -327.822819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.822819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.863389 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -92.093 Base-Backbone interact. energy: -0.546 local terms energy: -86.444649 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -305.662817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.662817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.913175 (E_RNA) where: Base-Base interactions energy: -215.059 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.240 local terms energy: -90.613828 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -293.219171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.219171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.506767 (E_RNA) where: Base-Base interactions energy: -210.816 where: short stacking energy: -78.125 Base-Backbone interact. energy: 0.310 local terms energy: -83.000266 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -21.457 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: 2 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -266.126885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.126885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.184937 (E_RNA) where: Base-Base interactions energy: -181.040 where: short stacking energy: -73.321 Base-Backbone interact. energy: 1.672 local terms energy: -86.816935 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -214.336780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.336780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.554481 (E_RNA) where: Base-Base interactions energy: -144.613 where: short stacking energy: -60.219 Base-Backbone interact. energy: -0.932 local terms energy: -72.009095 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -11.062 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: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -208.242907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.242907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.795089 (E_RNA) where: Base-Base interactions energy: -135.238 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.612 local terms energy: -73.944745 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -335.149145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.149145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.162375 (E_RNA) where: Base-Base interactions energy: -236.138 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.429 local terms energy: -98.595789 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -330.903325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.903325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.131099 (E_RNA) where: Base-Base interactions energy: -242.914 where: short stacking energy: -100.853 Base-Backbone interact. energy: -0.283 local terms energy: -87.933767 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -22.307 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: 1 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -333.091702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.091702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.111622 (E_RNA) where: Base-Base interactions energy: -243.710 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.845 local terms energy: -88.556135 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -313.269957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.269957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.310019 (E_RNA) where: Base-Base interactions energy: -223.527 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.508 local terms energy: -89.275077 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -289.975250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.975250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.349165 (E_RNA) where: Base-Base interactions energy: -209.961 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.720 local terms energy: -79.668357 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -259.539355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.539355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.723493 (E_RNA) where: Base-Base interactions energy: -186.430 where: short stacking energy: -69.342 Base-Backbone interact. energy: 1.571 local terms energy: -74.863908 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -189.511431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.511431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.260076 (E_RNA) where: Base-Base interactions energy: -125.290 where: short stacking energy: -35.576 Base-Backbone interact. energy: -1.056 local terms energy: -72.913675 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 9.749 (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: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -212.782598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.782598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.636335 (E_RNA) where: Base-Base interactions energy: -138.179 where: short stacking energy: -50.932 Base-Backbone interact. energy: -1.037 local terms energy: -76.420593 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -9.647 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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -346.199909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.199909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.364193 (E_RNA) where: Base-Base interactions energy: -243.955 where: short stacking energy: -98.032 Base-Backbone interact. energy: -0.918 local terms energy: -101.491601 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -335.631396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.631396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.755380 (E_RNA) where: Base-Base interactions energy: -237.013 where: short stacking energy: -91.929 Base-Backbone interact. energy: -0.575 local terms energy: -98.168000 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -25.009 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: 458 Temperature: 1.028571 Total energy: -322.088382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.088382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.159703 (E_RNA) where: Base-Base interactions energy: -230.846 where: short stacking energy: -85.412 Base-Backbone interact. energy: -0.219 local terms energy: -91.095516 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -303.941303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.941303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.173238 (E_RNA) where: Base-Base interactions energy: -216.414 where: short stacking energy: -81.318 Base-Backbone interact. energy: -0.721 local terms energy: -87.038461 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -20.908 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: 2 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -276.131072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.131072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.310743 (E_RNA) where: Base-Base interactions energy: -199.632 where: short stacking energy: -72.380 Base-Backbone interact. energy: 0.198 local terms energy: -76.876970 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -16.095 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: 4 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -305.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.092411 (E_RNA) where: Base-Base interactions energy: -217.409 where: short stacking energy: -79.230 Base-Backbone interact. energy: -0.200 local terms energy: -88.483159 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -21.668 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: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -218.885149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.885149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.475997 (E_RNA) where: Base-Base interactions energy: -157.966 where: short stacking energy: -68.943 Base-Backbone interact. energy: 0.187 local terms energy: -62.697347 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 1.591 (S_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: 458 Temperature: 1.350000 Total energy: -209.762197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.762197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.345508 (E_RNA) where: Base-Base interactions energy: -139.108 where: short stacking energy: -46.638 Base-Backbone interact. energy: -0.550 local terms energy: -70.686888 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -341.275661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.275661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.292318 (E_RNA) where: Base-Base interactions energy: -243.379 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.577 local terms energy: -97.336521 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -24.753 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: 459 Temperature: 0.964286 Total energy: -327.649849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.649849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756945 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.822 local terms energy: -100.526855 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -25.364 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: 459 Temperature: 1.028571 Total energy: -317.977853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.977853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.162537 (E_RNA) where: Base-Base interactions energy: -232.104 where: short stacking energy: -90.272 Base-Backbone interact. energy: -0.319 local terms energy: -85.739254 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -24.247 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: 8 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -316.224748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.224748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.304359 (E_RNA) where: Base-Base interactions energy: -223.381 where: short stacking energy: -94.903 Base-Backbone interact. energy: 0.348 local terms energy: -93.271117 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -24.450 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: 2 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -279.105825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.105825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.265367 (E_RNA) where: Base-Base interactions energy: -208.417 where: short stacking energy: -78.748 Base-Backbone interact. energy: 0.140 local terms energy: -70.987885 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -7.008 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -288.752251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.752251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.912953 (E_RNA) where: Base-Base interactions energy: -208.065 where: short stacking energy: -74.372 Base-Backbone interact. energy: -0.335 local terms energy: -80.512498 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -210.108205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.108205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.712631 (E_RNA) where: Base-Base interactions energy: -142.479 where: short stacking energy: -66.241 Base-Backbone interact. energy: -0.413 local terms energy: -70.820989 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 3.604 (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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -200.196469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.196469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.665102 (E_RNA) where: Base-Base interactions energy: -140.989 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.662 local terms energy: -60.013907 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -334.547028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.547028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.570269 (E_RNA) where: Base-Base interactions energy: -233.590 where: short stacking energy: -91.934 Base-Backbone interact. energy: -0.538 local terms energy: -100.442622 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -339.813852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.813852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.880534 (E_RNA) where: Base-Base interactions energy: -246.803 where: short stacking energy: -91.774 Base-Backbone interact. energy: -0.590 local terms energy: -92.487848 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -320.887891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.887891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.928392 (E_RNA) where: Base-Base interactions energy: -233.084 where: short stacking energy: -90.998 Base-Backbone interact. energy: -0.375 local terms energy: -87.469442 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -321.838979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.838979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.164486 (E_RNA) where: Base-Base interactions energy: -223.915 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.101 local terms energy: -98.149333 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -317.451762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.451762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.735511 (E_RNA) where: Base-Base interactions energy: -221.415 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.175 local terms energy: -96.145573 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -275.750337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.750337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.750337 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -73.391 Base-Backbone interact. energy: -0.179 local terms energy: -74.278846 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -203.930385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.930385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.084080 (E_RNA) where: Base-Base interactions energy: -149.897 where: short stacking energy: -48.029 Base-Backbone interact. energy: 0.336 local terms energy: -57.523199 where: bonds (distance) C4'-P energy: -9.145 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 3.154 (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: 460 Temperature: 1.350000 Total energy: -213.950389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.950389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.026125 (E_RNA) where: Base-Base interactions energy: -140.270 where: short stacking energy: -58.637 Base-Backbone interact. energy: -0.366 local terms energy: -75.389942 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -334.304113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.304113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.313945 (E_RNA) where: Base-Base interactions energy: -233.859 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.582 local terms energy: -99.872392 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -329.500596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.500596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.534715 (E_RNA) where: Base-Base interactions energy: -237.291 where: short stacking energy: -88.372 Base-Backbone interact. energy: -0.824 local terms energy: -91.420577 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -17.022 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -317.737238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.737238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.892823 (E_RNA) where: Base-Base interactions energy: -218.449 where: short stacking energy: -90.076 Base-Backbone interact. energy: -1.221 local terms energy: -98.222366 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -26.027 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: 4 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -315.176646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.176646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.382759 (E_RNA) where: Base-Base interactions energy: -218.712 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.219 local terms energy: -96.452340 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -23.094 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: 8 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -312.706392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.706392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.776408 (E_RNA) where: Base-Base interactions energy: -220.464 where: short stacking energy: -84.847 Base-Backbone interact. energy: -0.407 local terms energy: -91.904905 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -271.276134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.276134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.496326 (E_RNA) where: Base-Base interactions energy: -196.022 where: short stacking energy: -64.458 Base-Backbone interact. energy: 0.473 local terms energy: -75.947339 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -16.022 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: 7 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -182.237112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.237112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.174675 (E_RNA) where: Base-Base interactions energy: -128.633 where: short stacking energy: -55.165 Base-Backbone interact. energy: -0.221 local terms energy: -66.320624 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 12.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -196.425408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.425408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.859234 (E_RNA) where: Base-Base interactions energy: -129.034 where: short stacking energy: -52.187 Base-Backbone interact. energy: -0.926 local terms energy: -72.899571 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -333.322791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.322791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.573353 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.691 local terms energy: -86.086084 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -22.576 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: 5 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -320.150271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.150271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.314440 (E_RNA) where: Base-Base interactions energy: -218.523 where: short stacking energy: -93.445 Base-Backbone interact. energy: 0.068 local terms energy: -101.859831 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -25.390 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: 462 Temperature: 1.028571 Total energy: -316.821741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.839662 (E_RNA) where: Base-Base interactions energy: -232.551 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.258 local terms energy: -84.030914 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -24.510 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: 4 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -308.961999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.961999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.285902 (E_RNA) where: Base-Base interactions energy: -217.181 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.240 local terms energy: -91.865008 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -18.916 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: 462 Temperature: 1.157143 Total energy: -260.398163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.398163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.477401 (E_RNA) where: Base-Base interactions energy: -192.616 where: short stacking energy: -69.216 Base-Backbone interact. energy: 0.655 local terms energy: -68.517018 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -293.894087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.894087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.926108 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -78.306 Base-Backbone interact. energy: -0.378 local terms energy: -86.048185 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -19.092 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: 462 Temperature: 1.285714 Total energy: -198.396780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.396780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.727112 (E_RNA) where: Base-Base interactions energy: -134.500 where: short stacking energy: -59.299 Base-Backbone interact. energy: -0.217 local terms energy: -67.009658 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -197.130392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.130392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.619476 (E_RNA) where: Base-Base interactions energy: -136.499 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.805 local terms energy: -67.315427 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 7.489 (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: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -329.068953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.155567 (E_RNA) where: Base-Base interactions energy: -238.011 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.577 local terms energy: -90.567004 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -22.102 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: 463 Temperature: 0.964286 Total energy: -336.923982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.923982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.923982 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.525 local terms energy: -95.186244 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -25.231 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: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -304.663340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.663340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.895697 (E_RNA) where: Base-Base interactions energy: -213.076 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.437 local terms energy: -91.382105 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -22.518 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -313.158916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.158916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.782029 (E_RNA) where: Base-Base interactions energy: -223.026 where: short stacking energy: -81.055 Base-Backbone interact. energy: -0.585 local terms energy: -90.170901 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -277.192320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.192320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.239519 (E_RNA) where: Base-Base interactions energy: -192.061 where: short stacking energy: -74.240 Base-Backbone interact. energy: -0.227 local terms energy: -84.951276 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -307.008992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.008992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.093864 (E_RNA) where: Base-Base interactions energy: -224.421 where: short stacking energy: -88.125 Base-Backbone interact. energy: 0.111 local terms energy: -82.783294 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -194.243705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.243705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.445524 (E_RNA) where: Base-Base interactions energy: -139.076 where: short stacking energy: -48.286 Base-Backbone interact. energy: -0.535 local terms energy: -63.834307 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -9.340 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 9.202 (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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -204.038857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.038857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.316210 (E_RNA) where: Base-Base interactions energy: -136.969 where: short stacking energy: -55.805 Base-Backbone interact. energy: 0.424 local terms energy: -72.771871 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 5.277 (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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -338.977476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.977476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.006439 (E_RNA) where: Base-Base interactions energy: -243.038 where: short stacking energy: -97.655 Base-Backbone interact. energy: 1.043 local terms energy: -97.011067 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -20.781 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: 464 Temperature: 0.964286 Total energy: -328.663438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.663438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.696068 (E_RNA) where: Base-Base interactions energy: -233.756 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.343 local terms energy: -94.597729 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -307.690772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.690772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.876547 (E_RNA) where: Base-Base interactions energy: -231.064 where: short stacking energy: -84.777 Base-Backbone interact. energy: -0.661 local terms energy: -76.151587 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -302.619926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.619926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.716349 (E_RNA) where: Base-Base interactions energy: -214.349 where: short stacking energy: -86.076 Base-Backbone interact. energy: -1.317 local terms energy: -87.050047 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -303.535621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.535621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.535621 (E_RNA) where: Base-Base interactions energy: -219.127 where: short stacking energy: -83.027 Base-Backbone interact. energy: 0.685 local terms energy: -85.093053 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -270.930019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.930019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.990449 (E_RNA) where: Base-Base interactions energy: -196.399 where: short stacking energy: -71.306 Base-Backbone interact. energy: 0.479 local terms energy: -75.070736 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -198.091473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.091473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.759079 (E_RNA) where: Base-Base interactions energy: -129.915 where: short stacking energy: -56.275 Base-Backbone interact. energy: -0.163 local terms energy: -73.681202 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -198.684646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.034609 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -50.613 Base-Backbone interact. energy: -0.121 local terms energy: -59.444481 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -338.711166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.711166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.755111 (E_RNA) where: Base-Base interactions energy: -244.894 where: short stacking energy: -85.635 Base-Backbone interact. energy: -0.482 local terms energy: -93.380027 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -21.860 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: 465 Temperature: 0.964286 Total energy: -324.813287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.813287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.820210 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -94.960 Base-Backbone interact. energy: -1.022 local terms energy: -96.493759 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -26.574 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: 465 Temperature: 1.028571 Total energy: -329.955498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.955498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.032273 (E_RNA) where: Base-Base interactions energy: -236.730 where: short stacking energy: -93.949 Base-Backbone interact. energy: 0.099 local terms energy: -93.401585 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -311.701398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.701398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.731038 (E_RNA) where: Base-Base interactions energy: -227.601 where: short stacking energy: -75.951 Base-Backbone interact. energy: 0.291 local terms energy: -84.420408 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -21.882 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: 5 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -284.336920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.336920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.436562 (E_RNA) where: Base-Base interactions energy: -203.175 where: short stacking energy: -82.678 Base-Backbone interact. energy: -1.318 local terms energy: -79.943446 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -19.484 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: 2 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -276.412622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.412622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.630012 (E_RNA) where: Base-Base interactions energy: -193.969 where: short stacking energy: -73.023 Base-Backbone interact. energy: 1.344 local terms energy: -84.005134 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -12.358 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: 6 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -204.588081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.588081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.860278 (E_RNA) where: Base-Base interactions energy: -147.573 where: short stacking energy: -70.454 Base-Backbone interact. energy: 1.268 local terms energy: -69.555653 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 11.272 (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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -202.373995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.373995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.045671 (E_RNA) where: Base-Base interactions energy: -135.195 where: short stacking energy: -48.948 Base-Backbone interact. energy: -0.378 local terms energy: -74.472147 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 7.672 (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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -340.506515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.506515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.712546 (E_RNA) where: Base-Base interactions energy: -245.151 where: short stacking energy: -92.752 Base-Backbone interact. energy: -0.288 local terms energy: -95.273679 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -324.095042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.095042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.184734 (E_RNA) where: Base-Base interactions energy: -229.593 where: short stacking energy: -92.761 Base-Backbone interact. energy: -1.033 local terms energy: -93.558621 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -24.913 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: 8 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -318.939061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.939061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.417297 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -91.260 Base-Backbone interact. energy: 1.245 local terms energy: -96.261807 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -26.251 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: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -316.603396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.603396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868749 (E_RNA) where: Base-Base interactions energy: -223.859 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.249 local terms energy: -92.760709 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -296.251887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.251887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.481464 (E_RNA) where: Base-Base interactions energy: -229.117 where: short stacking energy: -86.802 Base-Backbone interact. energy: -1.413 local terms energy: -65.950770 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -266.472947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.472947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.637821 (E_RNA) where: Base-Base interactions energy: -194.772 where: short stacking energy: -72.114 Base-Backbone interact. energy: 1.564 local terms energy: -73.429444 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -196.096774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.096774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.197811 (E_RNA) where: Base-Base interactions energy: -136.351 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.342 local terms energy: -67.504981 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 8.101 (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: 466 Temperature: 1.350000 Total energy: -212.769388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.769388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.484527 (E_RNA) where: Base-Base interactions energy: -143.913 where: short stacking energy: -57.538 Base-Backbone interact. energy: 0.124 local terms energy: -72.695396 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -345.189683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.189683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.425139 (E_RNA) where: Base-Base interactions energy: -250.866 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.594 local terms energy: -93.965312 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -333.276770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.276770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.276770 (E_RNA) where: Base-Base interactions energy: -236.239 where: short stacking energy: -101.186 Base-Backbone interact. energy: 0.007 local terms energy: -97.044436 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -318.225849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.225849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.357695 (E_RNA) where: Base-Base interactions energy: -230.683 where: short stacking energy: -87.420 Base-Backbone interact. energy: 0.517 local terms energy: -88.191795 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -24.287 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: 4 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -306.234977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.234977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.333873 (E_RNA) where: Base-Base interactions energy: -217.248 where: short stacking energy: -84.586 Base-Backbone interact. energy: -0.707 local terms energy: -88.378391 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -24.961 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: 5 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -293.964709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.964709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166555 (E_RNA) where: Base-Base interactions energy: -210.064 where: short stacking energy: -83.242 Base-Backbone interact. energy: -0.505 local terms energy: -83.596885 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -264.325973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.958159 (E_RNA) where: Base-Base interactions energy: -186.135 where: short stacking energy: -72.838 Base-Backbone interact. energy: 0.828 local terms energy: -79.650940 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -17.448 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: 7 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -207.555802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.555802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.988354 (E_RNA) where: Base-Base interactions energy: -141.447 where: short stacking energy: -50.392 Base-Backbone interact. energy: -0.778 local terms energy: -65.762859 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -8.229 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: 467 Temperature: 1.350000 Total energy: -215.797014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.797014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.587580 (E_RNA) where: Base-Base interactions energy: -151.131 where: short stacking energy: -76.469 Base-Backbone interact. energy: -0.461 local terms energy: -70.995734 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -335.435017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.435017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.561188 (E_RNA) where: Base-Base interactions energy: -244.969 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.705 local terms energy: -89.887713 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -25.195 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: 3 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -327.204492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.204492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.204492 (E_RNA) where: Base-Base interactions energy: -236.672 where: short stacking energy: -91.076 Base-Backbone interact. energy: -0.300 local terms energy: -90.232433 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -326.859426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.859426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.895731 (E_RNA) where: Base-Base interactions energy: -225.334 where: short stacking energy: -92.879 Base-Backbone interact. energy: -1.580 local terms energy: -99.980914 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -317.790427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.790427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.799106 (E_RNA) where: Base-Base interactions energy: -223.633 where: short stacking energy: -85.282 Base-Backbone interact. energy: -0.199 local terms energy: -93.967257 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -22.784 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: 5 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -299.422475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.422475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.700036 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.313 local terms energy: -90.453874 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -256.308072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.308072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.564051 (E_RNA) where: Base-Base interactions energy: -195.824 where: short stacking energy: -66.830 Base-Backbone interact. energy: 2.662 local terms energy: -63.402597 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -4.885 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -11.695 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: 6 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -220.602380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.602380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.782319 (E_RNA) where: Base-Base interactions energy: -152.808 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.366 local terms energy: -72.608866 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -209.315677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.315677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.198766 (E_RNA) where: Base-Base interactions energy: -147.640 where: short stacking energy: -48.677 Base-Backbone interact. energy: 0.389 local terms energy: -62.947966 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.883 (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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -324.166810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.166810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.241087 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.645 local terms energy: -90.082785 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -22.193 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: 469 Temperature: 0.964286 Total energy: -327.124319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.124319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.194812 (E_RNA) where: Base-Base interactions energy: -224.681 where: short stacking energy: -79.381 Base-Backbone interact. energy: -0.546 local terms energy: -101.968395 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -334.945533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.945533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.979305 (E_RNA) where: Base-Base interactions energy: -239.787 where: short stacking energy: -100.549 Base-Backbone interact. energy: 2.185 local terms energy: -97.377084 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -25.108 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: 469 Temperature: 1.092857 Total energy: -308.606099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.606099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.971908 (E_RNA) where: Base-Base interactions energy: -218.294 where: short stacking energy: -87.609 Base-Backbone interact. energy: 1.247 local terms energy: -91.925248 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -303.029324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.029324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.070006 (E_RNA) where: Base-Base interactions energy: -211.524 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.920 local terms energy: -90.625766 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -267.822942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.822942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.873992 (E_RNA) where: Base-Base interactions energy: -190.868 where: short stacking energy: -62.596 Base-Backbone interact. energy: 1.896 local terms energy: -78.902700 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -219.411722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.411722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.264920 (E_RNA) where: Base-Base interactions energy: -150.279 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.608 local terms energy: -72.376995 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -212.921395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.921395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.669426 (E_RNA) where: Base-Base interactions energy: -156.631 where: short stacking energy: -66.223 Base-Backbone interact. energy: -0.008 local terms energy: -64.030732 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -322.637555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.637555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.774966 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -88.056 Base-Backbone interact. energy: 0.438 local terms energy: -89.911643 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -342.179481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.179481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.179481 (E_RNA) where: Base-Base interactions energy: -235.520 where: short stacking energy: -94.318 Base-Backbone interact. energy: -0.345 local terms energy: -106.314719 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -330.670287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.670287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.704198 (E_RNA) where: Base-Base interactions energy: -241.154 where: short stacking energy: -99.701 Base-Backbone interact. energy: 0.638 local terms energy: -90.187596 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -21.466 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: 470 Temperature: 1.092857 Total energy: -304.370382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.370382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.383589 (E_RNA) where: Base-Base interactions energy: -212.880 where: short stacking energy: -82.374 Base-Backbone interact. energy: -0.585 local terms energy: -90.918876 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -297.745378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.745378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.934391 (E_RNA) where: Base-Base interactions energy: -216.784 where: short stacking energy: -78.908 Base-Backbone interact. energy: 0.420 local terms energy: -81.571003 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -22.820 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: 2 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -263.796204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.796204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.890558 (E_RNA) where: Base-Base interactions energy: -194.774 where: short stacking energy: -70.286 Base-Backbone interact. energy: -0.566 local terms energy: -68.550486 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -13.399 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: 7 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -184.031494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.031494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.062879 (E_RNA) where: Base-Base interactions energy: -125.634 where: short stacking energy: -50.496 Base-Backbone interact. energy: -0.370 local terms energy: -67.058550 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -207.855082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.855082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.013043 (E_RNA) where: Base-Base interactions energy: -137.800 where: short stacking energy: -49.703 Base-Backbone interact. energy: -0.432 local terms energy: -70.781284 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -332.150980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.150980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.478344 (E_RNA) where: Base-Base interactions energy: -226.523 where: short stacking energy: -89.725 Base-Backbone interact. energy: -0.240 local terms energy: -105.715587 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -339.242005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.242005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.539239 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -101.746 Base-Backbone interact. energy: -0.534 local terms energy: -94.196771 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -25.854 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: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -318.155176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.155176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.199854 (E_RNA) where: Base-Base interactions energy: -224.731 where: short stacking energy: -90.129 Base-Backbone interact. energy: -0.763 local terms energy: -92.705991 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -315.368545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.368545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.374829 (E_RNA) where: Base-Base interactions energy: -227.729 where: short stacking energy: -87.293 Base-Backbone interact. energy: -0.922 local terms energy: -86.724112 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -23.739 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: 5 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -302.697824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.697824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.231354 (E_RNA) where: Base-Base interactions energy: -213.519 where: short stacking energy: -83.820 Base-Backbone interact. energy: 0.075 local terms energy: -89.788248 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -263.594330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.594330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.719190 (E_RNA) where: Base-Base interactions energy: -191.387 where: short stacking energy: -68.154 Base-Backbone interact. energy: -0.790 local terms energy: -71.542646 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -216.489005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.489005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.031893 (E_RNA) where: Base-Base interactions energy: -142.722 where: short stacking energy: -59.160 Base-Backbone interact. energy: -1.062 local terms energy: -75.247730 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -187.604031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.604031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.663864 (E_RNA) where: Base-Base interactions energy: -122.741 where: short stacking energy: -41.881 Base-Backbone interact. energy: -0.671 local terms energy: -67.252136 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -340.202803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.202803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246329 (E_RNA) where: Base-Base interactions energy: -241.354 where: short stacking energy: -99.405 Base-Backbone interact. energy: -0.112 local terms energy: -98.780880 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -26.215 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: 4 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -332.716764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.716764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.097822 (E_RNA) where: Base-Base interactions energy: -240.148 where: short stacking energy: -96.764 Base-Backbone interact. energy: 1.214 local terms energy: -94.163960 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -27.010 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: 8 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -317.512482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.512482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.648680 (E_RNA) where: Base-Base interactions energy: -230.824 where: short stacking energy: -95.530 Base-Backbone interact. energy: 0.136 local terms energy: -86.960529 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -25.040 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: 472 Temperature: 1.092857 Total energy: -313.606222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.606222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.760817 (E_RNA) where: Base-Base interactions energy: -225.809 where: short stacking energy: -86.696 Base-Backbone interact. energy: 1.115 local terms energy: -89.066915 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -25.745 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: 5 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -300.733801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.733801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.841742 (E_RNA) where: Base-Base interactions energy: -214.910 where: short stacking energy: -81.074 Base-Backbone interact. energy: -0.432 local terms energy: -85.499423 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -23.317 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: 2 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -256.706549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.706549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.731785 (E_RNA) where: Base-Base interactions energy: -191.640 where: short stacking energy: -74.558 Base-Backbone interact. energy: 2.209 local terms energy: -67.300752 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -233.624905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.624905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.726477 (E_RNA) where: Base-Base interactions energy: -160.270 where: short stacking energy: -63.919 Base-Backbone interact. energy: -0.709 local terms energy: -72.747341 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -185.710070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.710070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.824181 (E_RNA) where: Base-Base interactions energy: -119.440 where: short stacking energy: -41.648 Base-Backbone interact. energy: 0.401 local terms energy: -69.785273 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -6.026 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: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -333.510019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.510019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.577129 (E_RNA) where: Base-Base interactions energy: -232.771 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.870 local terms energy: -99.935919 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -335.483262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.483262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.504090 (E_RNA) where: Base-Base interactions energy: -241.368 where: short stacking energy: -93.965 Base-Backbone interact. energy: 1.389 local terms energy: -95.524536 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -25.838 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: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -324.095479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.095479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.171667 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -91.550 Base-Backbone interact. energy: -0.982 local terms energy: -89.436025 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -25.974 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: 473 Temperature: 1.092857 Total energy: -319.368551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.368551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.407169 (E_RNA) where: Base-Base interactions energy: -221.941 where: short stacking energy: -86.512 Base-Backbone interact. energy: 0.547 local terms energy: -98.014036 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -25.340 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: 473 Temperature: 1.157143 Total energy: -307.453161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.453161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.538589 (E_RNA) where: Base-Base interactions energy: -228.875 where: short stacking energy: -94.554 Base-Backbone interact. energy: 0.570 local terms energy: -79.233256 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -269.565505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.565505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.585667 (E_RNA) where: Base-Base interactions energy: -199.739 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.445 local terms energy: -69.401815 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -219.021248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.021248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.346734 (E_RNA) where: Base-Base interactions energy: -148.549 where: short stacking energy: -48.393 Base-Backbone interact. energy: -1.146 local terms energy: -69.651966 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: -10.593 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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -196.753332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.753332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.357703 (E_RNA) where: Base-Base interactions energy: -141.557 where: short stacking energy: -43.940 Base-Backbone interact. energy: 1.036 local terms energy: -61.837095 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -6.360 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -343.925475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.925475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.978604 (E_RNA) where: Base-Base interactions energy: -240.719 where: short stacking energy: -93.960 Base-Backbone interact. energy: -0.089 local terms energy: -103.170326 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -331.715067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.715067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.852157 (E_RNA) where: Base-Base interactions energy: -236.420 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.946 local terms energy: -94.486957 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -24.493 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: 474 Temperature: 1.028571 Total energy: -300.439368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.439368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.532517 (E_RNA) where: Base-Base interactions energy: -216.838 where: short stacking energy: -79.691 Base-Backbone interact. energy: -0.051 local terms energy: -83.642909 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -318.206025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.206025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.257291 (E_RNA) where: Base-Base interactions energy: -228.748 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.105 local terms energy: -89.404348 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -309.038129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.038129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.235962 (E_RNA) where: Base-Base interactions energy: -218.425 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.637 local terms energy: -90.174321 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -258.766645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.766645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.195693 (E_RNA) where: Base-Base interactions energy: -181.781 where: short stacking energy: -65.663 Base-Backbone interact. energy: 5.478 local terms energy: -82.893114 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -16.947 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: 6 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -196.738976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.738976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.615511 (E_RNA) where: Base-Base interactions energy: -130.923 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.610 local terms energy: -73.082695 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 7.877 (S_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: 474 Temperature: 1.350000 Total energy: -206.610523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.610523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.735502 (E_RNA) where: Base-Base interactions energy: -148.521 where: short stacking energy: -49.484 Base-Backbone interact. energy: 0.066 local terms energy: -61.280724 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -342.091971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.091971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.211015 (E_RNA) where: Base-Base interactions energy: -238.341 where: short stacking energy: -95.944 Base-Backbone interact. energy: -0.468 local terms energy: -103.401098 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -329.065463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.065463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.143074 (E_RNA) where: Base-Base interactions energy: -230.541 where: short stacking energy: -86.054 Base-Backbone interact. energy: -0.592 local terms energy: -98.009927 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -26.534 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: 475 Temperature: 1.028571 Total energy: -314.064939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.064939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.064939 (E_RNA) where: Base-Base interactions energy: -225.797 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.782 local terms energy: -87.485550 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -315.086558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.086558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.137496 (E_RNA) where: Base-Base interactions energy: -225.291 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.464 local terms energy: -89.382065 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -300.688769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.688769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.721121 (E_RNA) where: Base-Base interactions energy: -217.866 where: short stacking energy: -86.536 Base-Backbone interact. energy: 0.382 local terms energy: -83.236962 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -200.993190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.993190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.655728 (E_RNA) where: Base-Base interactions energy: -142.756 where: short stacking energy: -48.616 Base-Backbone interact. energy: 0.105 local terms energy: -60.004401 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -257.849357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.849357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.350770 (E_RNA) where: Base-Base interactions energy: -184.084 where: short stacking energy: -70.878 Base-Backbone interact. energy: 1.732 local terms energy: -75.998621 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -214.654718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.654718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.919266 (E_RNA) where: Base-Base interactions energy: -145.213 where: short stacking energy: -50.837 Base-Backbone interact. energy: -0.805 local terms energy: -69.901091 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 1.265 (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: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -337.014181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.014181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.038575 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -104.083 Base-Backbone interact. energy: -0.750 local terms energy: -91.254987 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -336.939984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.939984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.983812 (E_RNA) where: Base-Base interactions energy: -238.842 where: short stacking energy: -91.314 Base-Backbone interact. energy: -0.554 local terms energy: -97.587614 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -23.616 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: 5 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -314.366560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.366560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.452633 (E_RNA) where: Base-Base interactions energy: -226.305 where: short stacking energy: -84.721 Base-Backbone interact. energy: 1.164 local terms energy: -89.311579 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -18.962 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: 476 Temperature: 1.092857 Total energy: -320.176878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.176878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.275265 (E_RNA) where: Base-Base interactions energy: -234.654 where: short stacking energy: -88.486 Base-Backbone interact. energy: 0.023 local terms energy: -85.644504 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -22.593 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: 476 Temperature: 1.157143 Total energy: -309.140068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.140068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.252474 (E_RNA) where: Base-Base interactions energy: -224.368 where: short stacking energy: -81.962 Base-Backbone interact. energy: -1.065 local terms energy: -83.818812 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -23.223 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: 6 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -204.619558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.619558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.112636 (E_RNA) where: Base-Base interactions energy: -139.374 where: short stacking energy: -51.478 Base-Backbone interact. energy: 1.456 local terms energy: -69.195049 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -256.067320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.067320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.148744 (E_RNA) where: Base-Base interactions energy: -177.686 where: short stacking energy: -64.911 Base-Backbone interact. energy: -0.320 local terms energy: -78.143136 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -12.107 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -209.113611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.113611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.268603 (E_RNA) where: Base-Base interactions energy: -147.958 where: short stacking energy: -55.318 Base-Backbone interact. energy: 4.328 local terms energy: -65.638064 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -335.014083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.014083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112724 (E_RNA) where: Base-Base interactions energy: -241.975 where: short stacking energy: -97.159 Base-Backbone interact. energy: -1.023 local terms energy: -92.115616 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -28.136 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: 8 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -331.845327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.845327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.857114 (E_RNA) where: Base-Base interactions energy: -236.195 where: short stacking energy: -92.513 Base-Backbone interact. energy: -0.478 local terms energy: -95.184172 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -27.242 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: 5 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -309.208678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.208678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.427035 (E_RNA) where: Base-Base interactions energy: -220.475 where: short stacking energy: -82.150 Base-Backbone interact. energy: -0.296 local terms energy: -88.656002 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -24.283 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: 1 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -329.554183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.554183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.648910 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -93.107 Base-Backbone interact. energy: -1.105 local terms energy: -85.040807 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -21.599 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: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -307.809864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.809864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.058012 (E_RNA) where: Base-Base interactions energy: -209.047 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.483 local terms energy: -98.527818 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -27.710 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: 2 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -244.546696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.546696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.613875 (E_RNA) where: Base-Base interactions energy: -170.249 where: short stacking energy: -64.793 Base-Backbone interact. energy: 0.226 local terms energy: -74.590305 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -15.337 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: 6 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -203.915560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.915560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.935552 (E_RNA) where: Base-Base interactions energy: -140.185 where: short stacking energy: -54.279 Base-Backbone interact. energy: -0.721 local terms energy: -70.029603 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 7.020 (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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -224.847730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.847730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.078510 (E_RNA) where: Base-Base interactions energy: -160.351 where: short stacking energy: -54.117 Base-Backbone interact. energy: -1.004 local terms energy: -63.723208 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -10.541 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: 478 Temperature: 0.900000 Total energy: -341.056604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.283264 (E_RNA) where: Base-Base interactions energy: -245.488 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.714 local terms energy: -95.081230 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -325.104834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.104834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.365293 (E_RNA) where: Base-Base interactions energy: -225.521 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.528 local terms energy: -99.316182 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -24.883 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: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -332.409431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.409431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.461034 (E_RNA) where: Base-Base interactions energy: -239.466 where: short stacking energy: -96.849 Base-Backbone interact. energy: -0.379 local terms energy: -92.615658 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -309.622459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.622459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.703037 (E_RNA) where: Base-Base interactions energy: -223.989 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.648 local terms energy: -85.066197 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -310.189158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.189158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.452002 (E_RNA) where: Base-Base interactions energy: -216.609 where: short stacking energy: -84.575 Base-Backbone interact. energy: 0.117 local terms energy: -93.959428 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -23.076 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -258.183444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.183444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.289210 (E_RNA) where: Base-Base interactions energy: -178.338 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.075 local terms energy: -79.875664 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -201.135520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.135520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.843600 (E_RNA) where: Base-Base interactions energy: -153.526 where: short stacking energy: -63.975 Base-Backbone interact. energy: 1.059 local terms energy: -55.377149 where: bonds (distance) C4'-P energy: -10.880 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -196.030001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.030001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.746074 (E_RNA) where: Base-Base interactions energy: -133.226 where: short stacking energy: -41.502 Base-Backbone interact. energy: 1.550 local terms energy: -66.070303 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -5.230 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -334.497015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.497015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.581562 (E_RNA) where: Base-Base interactions energy: -243.363 where: short stacking energy: -97.475 Base-Backbone interact. energy: -0.051 local terms energy: -91.167363 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -20.060 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: 479 Temperature: 0.964286 Total energy: -321.070510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.070510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.157496 (E_RNA) where: Base-Base interactions energy: -229.033 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.838 local terms energy: -91.286464 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -325.632013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.632013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.683004 (E_RNA) where: Base-Base interactions energy: -231.096 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.489 local terms energy: -94.098120 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -300.490218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.490218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.786674 (E_RNA) where: Base-Base interactions energy: -211.562 where: short stacking energy: -78.190 Base-Backbone interact. energy: 3.249 local terms energy: -92.472889 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -300.536416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.536416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.660099 (E_RNA) where: Base-Base interactions energy: -211.055 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.433 local terms energy: -89.171918 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -24.030 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: 2 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -254.062734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.062734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.250204 (E_RNA) where: Base-Base interactions energy: -185.803 where: short stacking energy: -70.826 Base-Backbone interact. energy: 0.272 local terms energy: -68.719873 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -2.320 tors. eta vs tors. theta energy: -17.338 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: 6 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -241.658625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.658625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.699224 (E_RNA) where: Base-Base interactions energy: -164.889 where: short stacking energy: -64.690 Base-Backbone interact. energy: 0.383 local terms energy: -79.193234 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -196.975293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.975293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.502135 (E_RNA) where: Base-Base interactions energy: -138.481 where: short stacking energy: -47.903 Base-Backbone interact. energy: -1.871 local terms energy: -58.150463 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -334.843983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.843983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.904786 (E_RNA) where: Base-Base interactions energy: -234.933 where: short stacking energy: -85.904 Base-Backbone interact. energy: -0.351 local terms energy: -99.620704 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -330.279833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.279833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.367648 (E_RNA) where: Base-Base interactions energy: -231.913 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.385 local terms energy: -98.069767 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -25.270 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: 4 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -308.149311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.149311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.225887 (E_RNA) where: Base-Base interactions energy: -224.868 where: short stacking energy: -83.893 Base-Backbone interact. energy: 1.946 local terms energy: -85.303946 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -332.966634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.966634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.137583 (E_RNA) where: Base-Base interactions energy: -239.465 where: short stacking energy: -94.924 Base-Backbone interact. energy: -0.686 local terms energy: -92.986618 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -305.765998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.765998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.869971 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -79.317 Base-Backbone interact. energy: -0.603 local terms energy: -88.626097 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -263.269479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.269479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.309553 (E_RNA) where: Base-Base interactions energy: -187.905 where: short stacking energy: -64.143 Base-Backbone interact. energy: 0.218 local terms energy: -75.622418 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -8.200 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: 6 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -233.002225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.002225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.865799 (E_RNA) where: Base-Base interactions energy: -167.871 where: short stacking energy: -70.167 Base-Backbone interact. energy: -0.320 local terms energy: -67.674093 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -178.446012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.446012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.840899 (E_RNA) where: Base-Base interactions energy: -113.683 where: short stacking energy: -40.790 Base-Backbone interact. energy: -0.988 local terms energy: -67.170697 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -344.711541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.711541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.804622 (E_RNA) where: Base-Base interactions energy: -242.043 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.699 local terms energy: -102.062419 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -25.259 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: 4 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -327.813795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.813795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.969086 (E_RNA) where: Base-Base interactions energy: -232.813 where: short stacking energy: -87.016 Base-Backbone interact. energy: -1.066 local terms energy: -94.089238 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -22.705 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: 3 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -310.049140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.049140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.075236 (E_RNA) where: Base-Base interactions energy: -215.326 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.333 local terms energy: -94.416365 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -313.871203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.871203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.066344 (E_RNA) where: Base-Base interactions energy: -221.814 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.430 local terms energy: -91.822543 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -22.864 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: 1 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -317.961089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.961089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.140906 (E_RNA) where: Base-Base interactions energy: -222.640 where: short stacking energy: -88.908 Base-Backbone interact. energy: -0.618 local terms energy: -94.883388 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -257.044338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.044338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.432296 (E_RNA) where: Base-Base interactions energy: -185.689 where: short stacking energy: -60.725 Base-Backbone interact. energy: 0.966 local terms energy: -72.709177 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -219.146123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.146123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.285162 (E_RNA) where: Base-Base interactions energy: -145.869 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.642 local terms energy: -72.773866 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -14.748 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: 481 Temperature: 1.350000 Total energy: -193.568873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.568873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.968334 (E_RNA) where: Base-Base interactions energy: -140.529 where: short stacking energy: -54.219 Base-Backbone interact. energy: -0.256 local terms energy: -58.182751 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -1.845 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 5.399 (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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -334.461837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.461837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.496261 (E_RNA) where: Base-Base interactions energy: -238.584 where: short stacking energy: -87.377 Base-Backbone interact. energy: -0.482 local terms energy: -95.430102 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -325.368621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.368621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.492500 (E_RNA) where: Base-Base interactions energy: -230.553 where: short stacking energy: -100.993 Base-Backbone interact. energy: 0.339 local terms energy: -95.278979 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -22.268 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: 482 Temperature: 1.028571 Total energy: -311.422190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.422190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.635832 (E_RNA) where: Base-Base interactions energy: -224.352 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.237 local terms energy: -87.047368 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -325.175006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.175006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.552266 (E_RNA) where: Base-Base interactions energy: -228.867 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.992 local terms energy: -95.693505 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -326.258423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.258423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.608315 (E_RNA) where: Base-Base interactions energy: -229.088 where: short stacking energy: -92.230 Base-Backbone interact. energy: 0.521 local terms energy: -98.041341 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -24.703 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: 2 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -261.286724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.286724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.418049 (E_RNA) where: Base-Base interactions energy: -190.066 where: short stacking energy: -66.279 Base-Backbone interact. energy: 1.300 local terms energy: -72.652006 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -14.457 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: 6 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -219.094850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.094850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.499837 (E_RNA) where: Base-Base interactions energy: -150.456 where: short stacking energy: -45.222 Base-Backbone interact. energy: -0.439 local terms energy: -68.604679 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -200.892595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.892595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.860730 (E_RNA) where: Base-Base interactions energy: -126.501 where: short stacking energy: -55.768 Base-Backbone interact. energy: -0.484 local terms energy: -78.876337 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -331.298857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.298857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.311469 (E_RNA) where: Base-Base interactions energy: -243.623 where: short stacking energy: -93.049 Base-Backbone interact. energy: 1.689 local terms energy: -89.377521 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -22.834 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: 483 Temperature: 0.964286 Total energy: -322.193551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.193551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.239299 (E_RNA) where: Base-Base interactions energy: -227.958 where: short stacking energy: -94.530 Base-Backbone interact. energy: -1.384 local terms energy: -92.897583 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -322.481155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.481155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.614144 (E_RNA) where: Base-Base interactions energy: -221.988 where: short stacking energy: -88.180 Base-Backbone interact. energy: 0.820 local terms energy: -101.445779 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -23.782 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: 1 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -301.659060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.659060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.702125 (E_RNA) where: Base-Base interactions energy: -214.249 where: short stacking energy: -77.296 Base-Backbone interact. energy: -1.100 local terms energy: -86.352722 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -18.986 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: 3 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -312.021818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.021818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.258817 (E_RNA) where: Base-Base interactions energy: -229.957 where: short stacking energy: -92.964 Base-Backbone interact. energy: -1.544 local terms energy: -80.757403 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -259.985994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.985994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.047402 (E_RNA) where: Base-Base interactions energy: -194.872 where: short stacking energy: -69.526 Base-Backbone interact. energy: 0.725 local terms energy: -65.900922 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -223.739608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.739608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.714841 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -57.845 Base-Backbone interact. energy: -0.681 local terms energy: -76.615485 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -191.414901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.414901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.937959 (E_RNA) where: Base-Base interactions energy: -134.361 where: short stacking energy: -53.183 Base-Backbone interact. energy: -0.669 local terms energy: -68.908340 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 12.523 (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: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -329.940185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.940185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.961262 (E_RNA) where: Base-Base interactions energy: -237.453 where: short stacking energy: -86.698 Base-Backbone interact. energy: 0.476 local terms energy: -92.984540 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -21.932 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: 484 Temperature: 0.964286 Total energy: -330.125065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.125065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.160754 (E_RNA) where: Base-Base interactions energy: -224.791 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.957 local terms energy: -104.412738 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -27.719 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: 484 Temperature: 1.028571 Total energy: -318.784645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.784645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.563141 (E_RNA) where: Base-Base interactions energy: -223.955 where: short stacking energy: -91.170 Base-Backbone interact. energy: -0.311 local terms energy: -95.296249 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -22.770 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: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -324.170749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.170749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.216631 (E_RNA) where: Base-Base interactions energy: -236.037 where: short stacking energy: -91.470 Base-Backbone interact. energy: -0.073 local terms energy: -88.107116 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -22.923 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: 484 Temperature: 1.157143 Total energy: -306.988862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.988862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.293547 (E_RNA) where: Base-Base interactions energy: -219.821 where: short stacking energy: -90.471 Base-Backbone interact. energy: -0.309 local terms energy: -87.163499 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -254.743156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.743156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.875939 (E_RNA) where: Base-Base interactions energy: -183.149 where: short stacking energy: -64.583 Base-Backbone interact. energy: -0.287 local terms energy: -71.440695 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -222.964951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.964951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.784935 (E_RNA) where: Base-Base interactions energy: -158.001 where: short stacking energy: -61.592 Base-Backbone interact. energy: -0.405 local terms energy: -66.379032 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -200.144933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.144933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.846356 (E_RNA) where: Base-Base interactions energy: -135.713 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.412 local terms energy: -71.721623 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -337.331038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.331038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.450751 (E_RNA) where: Base-Base interactions energy: -233.436 where: short stacking energy: -95.223 Base-Backbone interact. energy: -0.303 local terms energy: -103.711975 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -25.650 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: 485 Temperature: 0.964286 Total energy: -340.736650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.736650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.909770 (E_RNA) where: Base-Base interactions energy: -241.130 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.542 local terms energy: -99.237478 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -316.542231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.542231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.695742 (E_RNA) where: Base-Base interactions energy: -228.659 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.227 local terms energy: -87.810390 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -311.646450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.646450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.768407 (E_RNA) where: Base-Base interactions energy: -216.343 where: short stacking energy: -88.079 Base-Backbone interact. energy: -0.983 local terms energy: -94.442269 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -22.093 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: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -303.793612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.793612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.535807 (E_RNA) where: Base-Base interactions energy: -223.481 where: short stacking energy: -81.370 Base-Backbone interact. energy: 0.324 local terms energy: -81.378614 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -20.715 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: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -262.252840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.252840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.302237 (E_RNA) where: Base-Base interactions energy: -187.412 where: short stacking energy: -68.359 Base-Backbone interact. energy: 2.330 local terms energy: -77.220117 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -217.351262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.351262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.432670 (E_RNA) where: Base-Base interactions energy: -164.042 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.334 local terms energy: -63.057148 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: 2.194 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 10.081 (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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -224.914335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.914335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.206729 (E_RNA) where: Base-Base interactions energy: -170.849 where: short stacking energy: -59.689 Base-Backbone interact. energy: 3.453 local terms energy: -60.811101 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -9.626 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 3.292 (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: 486 Temperature: 0.900000 Total energy: -344.696909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.696909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778134 (E_RNA) where: Base-Base interactions energy: -246.983 where: short stacking energy: -99.964 Base-Backbone interact. energy: 1.134 local terms energy: -98.928506 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -334.607501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.607501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.733069 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -99.485 Base-Backbone interact. energy: 0.598 local terms energy: -93.813760 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -24.207 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: 486 Temperature: 1.028571 Total energy: -324.579072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.579072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.803930 (E_RNA) where: Base-Base interactions energy: -229.062 where: short stacking energy: -92.071 Base-Backbone interact. energy: 0.063 local terms energy: -95.804164 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -302.709924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.709924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.128775 (E_RNA) where: Base-Base interactions energy: -220.863 where: short stacking energy: -89.769 Base-Backbone interact. energy: 0.147 local terms energy: -82.412741 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -272.824093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.824093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.039127 (E_RNA) where: Base-Base interactions energy: -187.364 where: short stacking energy: -72.177 Base-Backbone interact. energy: 0.304 local terms energy: -85.978688 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -18.431 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: 1 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -300.196159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.196159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.437239 (E_RNA) where: Base-Base interactions energy: -219.392 where: short stacking energy: -84.385 Base-Backbone interact. energy: 1.513 local terms energy: -82.558563 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -19.379 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: 7 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -231.024934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.024934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.074296 (E_RNA) where: Base-Base interactions energy: -159.848 where: short stacking energy: -64.636 Base-Backbone interact. energy: 0.050 local terms energy: -76.276527 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 5.049 (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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -213.215698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.215698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.929021 (E_RNA) where: Base-Base interactions energy: -149.919 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.267 local terms energy: -71.742674 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -327.103291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.103291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.191133 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -99.805 Base-Backbone interact. energy: 0.094 local terms energy: -98.544369 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -22.840 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: 5 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -321.968893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.968893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.982525 (E_RNA) where: Base-Base interactions energy: -227.588 where: short stacking energy: -86.553 Base-Backbone interact. energy: -0.537 local terms energy: -93.857221 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -328.844470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.844470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.955011 (E_RNA) where: Base-Base interactions energy: -233.892 where: short stacking energy: -86.568 Base-Backbone interact. energy: -0.373 local terms energy: -94.689744 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -300.672633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.672633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.937930 (E_RNA) where: Base-Base interactions energy: -218.213 where: short stacking energy: -87.979 Base-Backbone interact. energy: -0.253 local terms energy: -82.471824 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -268.128195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.128195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.513854 (E_RNA) where: Base-Base interactions energy: -190.458 where: short stacking energy: -69.013 Base-Backbone interact. energy: 1.028 local terms energy: -79.084024 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -300.722516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.722516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.843725 (E_RNA) where: Base-Base interactions energy: -210.020 where: short stacking energy: -77.552 Base-Backbone interact. energy: 0.564 local terms energy: -91.387728 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -231.635840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.635840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.830088 (E_RNA) where: Base-Base interactions energy: -161.905 where: short stacking energy: -69.743 Base-Backbone interact. energy: 0.850 local terms energy: -74.775018 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -207.076388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.076388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.375999 (E_RNA) where: Base-Base interactions energy: -135.336 where: short stacking energy: -50.209 Base-Backbone interact. energy: -0.757 local terms energy: -75.283040 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 4.300 (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: 488 Temperature: 0.900000 Total energy: -334.217579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.217579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.243203 (E_RNA) where: Base-Base interactions energy: -240.795 where: short stacking energy: -97.918 Base-Backbone interact. energy: -0.224 local terms energy: -93.224275 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -24.999 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: 488 Temperature: 0.964286 Total energy: -329.162204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.162204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.343722 (E_RNA) where: Base-Base interactions energy: -226.335 where: short stacking energy: -93.450 Base-Backbone interact. energy: -0.623 local terms energy: -102.385143 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -24.642 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: 4 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -318.139296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.139296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.162118 (E_RNA) where: Base-Base interactions energy: -233.278 where: short stacking energy: -91.836 Base-Backbone interact. energy: -0.249 local terms energy: -84.635293 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -300.916755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.916755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.130437 (E_RNA) where: Base-Base interactions energy: -211.674 where: short stacking energy: -92.899 Base-Backbone interact. energy: -0.363 local terms energy: -89.092983 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -311.591167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.591167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.628844 (E_RNA) where: Base-Base interactions energy: -225.107 where: short stacking energy: -86.866 Base-Backbone interact. energy: -1.187 local terms energy: -85.334274 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -20.149 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: 488 Temperature: 1.221429 Total energy: -266.290835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.290835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.422624 (E_RNA) where: Base-Base interactions energy: -186.185 where: short stacking energy: -77.706 Base-Backbone interact. energy: -0.167 local terms energy: -80.070876 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -18.186 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: 6 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -226.194870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.194870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.958803 (E_RNA) where: Base-Base interactions energy: -161.936 where: short stacking energy: -54.917 Base-Backbone interact. energy: 0.733 local terms energy: -65.756226 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -218.075639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.075639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.632214 (E_RNA) where: Base-Base interactions energy: -152.257 where: short stacking energy: -64.049 Base-Backbone interact. energy: -0.406 local terms energy: -73.968720 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. 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: -327.883203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.883203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.116050 (E_RNA) where: Base-Base interactions energy: -223.796 where: short stacking energy: -91.650 Base-Backbone interact. energy: -0.748 local terms energy: -103.572053 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -25.895 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: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -327.969124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.969124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.034897 (E_RNA) where: Base-Base interactions energy: -228.155 where: short stacking energy: -86.567 Base-Backbone interact. energy: 1.285 local terms energy: -101.164742 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -24.828 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: 489 Temperature: 1.028571 Total energy: -328.495092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.495092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.553826 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -96.178 Base-Backbone interact. energy: -0.486 local terms energy: -92.593829 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -323.194075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.194075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.249030 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -88.317 Base-Backbone interact. energy: 0.845 local terms energy: -95.143374 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -25.986 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: 3 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -285.758553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.758553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.826449 (E_RNA) where: Base-Base interactions energy: -214.561 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.517 local terms energy: -70.748713 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -16.336 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: 2 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -259.803929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.127583 (E_RNA) where: Base-Base interactions energy: -187.234 where: short stacking energy: -79.601 Base-Backbone interact. energy: 1.398 local terms energy: -74.290782 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -17.164 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: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -206.464383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.464383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.443981 (E_RNA) where: Base-Base interactions energy: -142.303 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.585 local terms energy: -70.556186 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -229.116163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.116163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.979148 (E_RNA) where: Base-Base interactions energy: -162.263 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.246 local terms energy: -69.470347 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -336.661885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.661885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.742354 (E_RNA) where: Base-Base interactions energy: -247.281 where: short stacking energy: -97.013 Base-Backbone interact. energy: -0.765 local terms energy: -88.696041 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -25.401 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: 8 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -322.800578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.800578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.838750 (E_RNA) where: Base-Base interactions energy: -228.527 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.834 local terms energy: -93.477452 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -328.630679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.630679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.687302 (E_RNA) where: Base-Base interactions energy: -241.211 where: short stacking energy: -99.627 Base-Backbone interact. energy: 0.532 local terms energy: -88.008076 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -338.894600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.894600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.224703 (E_RNA) where: Base-Base interactions energy: -238.086 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.100 local terms energy: -101.038469 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -25.755 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: 3 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -288.733408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.733408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.269362 (E_RNA) where: Base-Base interactions energy: -202.389 where: short stacking energy: -83.913 Base-Backbone interact. energy: -0.312 local terms energy: -86.569230 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.536 (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: 2 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -266.268629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.268629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.562031 (E_RNA) where: Base-Base interactions energy: -191.425 where: short stacking energy: -72.100 Base-Backbone interact. energy: 0.383 local terms energy: -75.519721 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -238.016075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.016075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.094706 (E_RNA) where: Base-Base interactions energy: -163.235 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.110 local terms energy: -74.749275 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -11.875 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: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -200.017509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.017509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.734063 (E_RNA) where: Base-Base interactions energy: -141.574 where: short stacking energy: -53.199 Base-Backbone interact. energy: 1.877 local terms energy: -71.037643 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -333.604344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.604344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.662928 (E_RNA) where: Base-Base interactions energy: -235.992 where: short stacking energy: -92.237 Base-Backbone interact. energy: -0.273 local terms energy: -97.397393 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -24.951 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: 4 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -311.530068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.530068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.751793 (E_RNA) where: Base-Base interactions energy: -220.885 where: short stacking energy: -88.726 Base-Backbone interact. energy: -0.580 local terms energy: -90.286808 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -311.189016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.189016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.451984 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -87.426 Base-Backbone interact. energy: -1.836 local terms energy: -84.665007 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -19.220 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: 491 Temperature: 1.092857 Total energy: -333.541327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.541327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.703272 (E_RNA) where: Base-Base interactions energy: -238.294 where: short stacking energy: -96.816 Base-Backbone interact. energy: 1.258 local terms energy: -96.666722 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -274.654147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.654147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.730776 (E_RNA) where: Base-Base interactions energy: -204.249 where: short stacking energy: -70.742 Base-Backbone interact. energy: -0.981 local terms energy: -69.500272 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -15.586 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: 2 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -273.375837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.375837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.572956 (E_RNA) where: Base-Base interactions energy: -196.161 where: short stacking energy: -76.790 Base-Backbone interact. energy: 1.440 local terms energy: -78.852138 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -15.340 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: 7 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -221.792169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.792169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.524224 (E_RNA) where: Base-Base interactions energy: -148.327 where: short stacking energy: -59.044 Base-Backbone interact. energy: -0.428 local terms energy: -73.769427 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -215.540351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.540351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.496270 (E_RNA) where: Base-Base interactions energy: -140.223 where: short stacking energy: -56.630 Base-Backbone interact. energy: -0.406 local terms energy: -78.866971 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 3.956 (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: 492 Temperature: 0.900000 Total energy: -337.033337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.033337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.101193 (E_RNA) where: Base-Base interactions energy: -235.338 where: short stacking energy: -92.162 Base-Backbone interact. energy: -0.527 local terms energy: -101.235825 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -314.365755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.365755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.653985 (E_RNA) where: Base-Base interactions energy: -210.981 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.539 local terms energy: -103.133317 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -329.303206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.303206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.538337 (E_RNA) where: Base-Base interactions energy: -240.459 where: short stacking energy: -96.183 Base-Backbone interact. energy: -0.169 local terms energy: -88.909640 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -25.500 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: 8 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -299.467987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.467987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.598021 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -83.969 Base-Backbone interact. energy: -1.134 local terms energy: -76.947659 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -291.285943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.285943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.343370 (E_RNA) where: Base-Base interactions energy: -213.556 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.445 local terms energy: -77.342033 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -271.920793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.920793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.941922 (E_RNA) where: Base-Base interactions energy: -192.615 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.586 local terms energy: -78.740916 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -205.112803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.112803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.105884 (E_RNA) where: Base-Base interactions energy: -148.481 where: short stacking energy: -55.385 Base-Backbone interact. energy: -0.229 local terms energy: -61.395612 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -202.297400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.297400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.208791 (E_RNA) where: Base-Base interactions energy: -138.954 where: short stacking energy: -58.780 Base-Backbone interact. energy: -0.492 local terms energy: -65.763012 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -16.192 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -335.112372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.112372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.188873 (E_RNA) where: Base-Base interactions energy: -242.152 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.433 local terms energy: -92.603794 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -24.021 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: 1 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -338.714780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.714780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.787292 (E_RNA) where: Base-Base interactions energy: -247.974 where: short stacking energy: -96.074 Base-Backbone interact. energy: -0.363 local terms energy: -90.450210 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -22.135 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: 493 Temperature: 1.028571 Total energy: -312.213661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.213661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.218023 (E_RNA) where: Base-Base interactions energy: -215.233 where: short stacking energy: -82.933 Base-Backbone interact. energy: -0.525 local terms energy: -96.459599 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -23.740 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: 8 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -304.579357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.579357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.654961 (E_RNA) where: Base-Base interactions energy: -216.697 where: short stacking energy: -85.974 Base-Backbone interact. energy: -0.436 local terms energy: -87.522732 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -293.697242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.697242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.807378 (E_RNA) where: Base-Base interactions energy: -223.573 where: short stacking energy: -79.046 Base-Backbone interact. energy: -0.636 local terms energy: -69.599113 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -264.533622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.533622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.574362 (E_RNA) where: Base-Base interactions energy: -187.178 where: short stacking energy: -70.438 Base-Backbone interact. energy: 1.234 local terms energy: -78.630882 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -194.981090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.981090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.452658 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -66.051 Base-Backbone interact. energy: -0.327 local terms energy: -63.713674 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -199.144975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.144975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.328742 (E_RNA) where: Base-Base interactions energy: -138.692 where: short stacking energy: -54.056 Base-Backbone interact. energy: 0.181 local terms energy: -63.817639 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -338.212610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.212610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.239361 (E_RNA) where: Base-Base interactions energy: -238.543 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.957 local terms energy: -98.738785 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -321.907594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.907594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.125746 (E_RNA) where: Base-Base interactions energy: -230.831 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.935 local terms energy: -90.360123 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -319.750221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.750221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890819 (E_RNA) where: Base-Base interactions energy: -225.766 where: short stacking energy: -93.192 Base-Backbone interact. energy: -1.031 local terms energy: -93.093562 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -22.610 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: 4 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -296.993720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.993720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.036468 (E_RNA) where: Base-Base interactions energy: -210.005 where: short stacking energy: -79.660 Base-Backbone interact. energy: 0.086 local terms energy: -87.117639 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -19.440 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: 3 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -301.241277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.241277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.475174 (E_RNA) where: Base-Base interactions energy: -219.285 where: short stacking energy: -79.588 Base-Backbone interact. energy: 0.455 local terms energy: -82.645555 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -17.026 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: 494 Temperature: 1.221429 Total energy: -276.840309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.840309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.943334 (E_RNA) where: Base-Base interactions energy: -208.894 where: short stacking energy: -73.357 Base-Backbone interact. energy: 2.505 local terms energy: -70.554835 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -11.088 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: 6 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -196.605842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.605842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.047689 (E_RNA) where: Base-Base interactions energy: -144.702 where: short stacking energy: -50.431 Base-Backbone interact. energy: 2.633 local terms energy: -58.978019 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 4.442 (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: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -200.880909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.880909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.498687 (E_RNA) where: Base-Base interactions energy: -134.718 where: short stacking energy: -48.574 Base-Backbone interact. energy: -0.513 local terms energy: -68.267443 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -329.012869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.012869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.035426 (E_RNA) where: Base-Base interactions energy: -233.216 where: short stacking energy: -87.376 Base-Backbone interact. energy: 0.019 local terms energy: -95.838799 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -24.686 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: 495 Temperature: 0.964286 Total energy: -323.456913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.456913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.607595 (E_RNA) where: Base-Base interactions energy: -235.695 where: short stacking energy: -86.237 Base-Backbone interact. energy: -1.491 local terms energy: -86.420920 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -322.686693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.686693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.771076 (E_RNA) where: Base-Base interactions energy: -236.013 where: short stacking energy: -85.814 Base-Backbone interact. energy: -0.544 local terms energy: -86.214214 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -21.001 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: 3 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -298.163542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.163542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.246302 (E_RNA) where: Base-Base interactions energy: -219.128 where: short stacking energy: -73.895 Base-Backbone interact. energy: -0.262 local terms energy: -78.856270 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -307.723376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.723376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.903273 (E_RNA) where: Base-Base interactions energy: -221.832 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.953 local terms energy: -85.118511 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -23.662 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: 495 Temperature: 1.221429 Total energy: -256.408006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.408006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.509876 (E_RNA) where: Base-Base interactions energy: -182.431 where: short stacking energy: -64.012 Base-Backbone interact. energy: 0.049 local terms energy: -74.127804 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -15.175 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: 6 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -196.157107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.157107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.640002 (E_RNA) where: Base-Base interactions energy: -126.746 where: short stacking energy: -54.205 Base-Backbone interact. energy: -0.155 local terms energy: -75.739239 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: 6.483 (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: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -225.129479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.129479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.344564 (E_RNA) where: Base-Base interactions energy: -156.287 where: short stacking energy: -53.014 Base-Backbone interact. energy: 0.278 local terms energy: -69.335615 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -8.354 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: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -323.868267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.868267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.868267 (E_RNA) where: Base-Base interactions energy: -232.428 where: short stacking energy: -83.608 Base-Backbone interact. energy: -0.880 local terms energy: -90.560982 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -313.486882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.486882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.519938 (E_RNA) where: Base-Base interactions energy: -222.942 where: short stacking energy: -86.260 Base-Backbone interact. energy: 1.684 local terms energy: -92.261914 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -21.841 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: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -320.951956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.951956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.961121 (E_RNA) where: Base-Base interactions energy: -230.294 where: short stacking energy: -89.121 Base-Backbone interact. energy: -0.240 local terms energy: -90.427536 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -290.624513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.624513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.784449 (E_RNA) where: Base-Base interactions energy: -217.784 where: short stacking energy: -77.968 Base-Backbone interact. energy: 1.857 local terms energy: -74.857022 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -301.365848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.365848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.427102 (E_RNA) where: Base-Base interactions energy: -216.542 where: short stacking energy: -87.750 Base-Backbone interact. energy: -1.040 local terms energy: -83.844649 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -23.158 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: 2 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -252.172555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.172555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.276653 (E_RNA) where: Base-Base interactions energy: -181.474 where: short stacking energy: -60.095 Base-Backbone interact. energy: 0.036 local terms energy: -70.839069 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -12.696 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: 496 Temperature: 1.285714 Total energy: -235.611119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.611119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.677420 (E_RNA) where: Base-Base interactions energy: -161.480 where: short stacking energy: -60.150 Base-Backbone interact. energy: 0.519 local terms energy: -74.716871 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -200.325792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.325792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.564863 (E_RNA) where: Base-Base interactions energy: -129.412 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.137 local terms energy: -73.015771 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 2.239 (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: 497 Temperature: 0.900000 Total energy: -321.811481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.811481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.811481 (E_RNA) where: Base-Base interactions energy: -229.509 where: short stacking energy: -88.430 Base-Backbone interact. energy: -0.626 local terms energy: -91.676360 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -328.424754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.424754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.519081 (E_RNA) where: Base-Base interactions energy: -237.115 where: short stacking energy: -88.681 Base-Backbone interact. energy: -0.711 local terms energy: -90.692931 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -20.736 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: 497 Temperature: 1.028571 Total energy: -322.253695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.253695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.368106 (E_RNA) where: Base-Base interactions energy: -233.933 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.612 local terms energy: -87.823195 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -23.694 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: 497 Temperature: 1.092857 Total energy: -312.936161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.936161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.097634 (E_RNA) where: Base-Base interactions energy: -227.965 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.575 local terms energy: -84.557526 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -282.741156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.741156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.831913 (E_RNA) where: Base-Base interactions energy: -195.142 where: short stacking energy: -68.536 Base-Backbone interact. energy: -0.275 local terms energy: -87.415182 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -14.716 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: 7 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -242.195587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.195587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.315287 (E_RNA) where: Base-Base interactions energy: -164.883 where: short stacking energy: -58.126 Base-Backbone interact. energy: -1.360 local terms energy: -76.072336 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -250.908052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.908052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.982741 (E_RNA) where: Base-Base interactions energy: -178.888 where: short stacking energy: -64.058 Base-Backbone interact. energy: 1.288 local terms energy: -73.382251 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -217.341617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.341617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.175292 (E_RNA) where: Base-Base interactions energy: -143.414 where: short stacking energy: -66.347 Base-Backbone interact. energy: 0.551 local terms energy: -79.312583 where: bonds (distance) C4'-P energy: -9.452 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -339.256437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.394931 (E_RNA) where: Base-Base interactions energy: -247.441 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.323 local terms energy: -91.631373 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -24.050 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: 498 Temperature: 0.964286 Total energy: -314.588841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.588841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.707583 (E_RNA) where: Base-Base interactions energy: -224.783 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.032 local terms energy: -89.892368 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -21.472 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: 8 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -308.267092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.267092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.309213 (E_RNA) where: Base-Base interactions energy: -221.056 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.098 local terms energy: -87.155690 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -20.037 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: 4 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -306.633386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.633386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.987660 (E_RNA) where: Base-Base interactions energy: -226.139 where: short stacking energy: -86.530 Base-Backbone interact. energy: -1.400 local terms energy: -79.448409 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -289.680869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.680869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.680869 (E_RNA) where: Base-Base interactions energy: -201.946 where: short stacking energy: -68.408 Base-Backbone interact. energy: -0.414 local terms energy: -87.321675 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -245.552590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.552590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.557286 (E_RNA) where: Base-Base interactions energy: -173.118 where: short stacking energy: -59.372 Base-Backbone interact. energy: -0.636 local terms energy: -71.802707 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -12.340 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -260.086762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.086762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.213482 (E_RNA) where: Base-Base interactions energy: -180.802 where: short stacking energy: -60.781 Base-Backbone interact. energy: 0.392 local terms energy: -79.803864 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -12.429 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: 498 Temperature: 1.350000 Total energy: -208.269451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.269451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.413667 (E_RNA) where: Base-Base interactions energy: -144.657 where: short stacking energy: -54.945 Base-Backbone interact. energy: 0.112 local terms energy: -64.867964 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -8.930 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: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -331.862331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.862331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.879864 (E_RNA) where: Base-Base interactions energy: -237.020 where: short stacking energy: -96.324 Base-Backbone interact. energy: -1.229 local terms energy: -93.630715 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -321.969912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.998286 (E_RNA) where: Base-Base interactions energy: -231.732 where: short stacking energy: -83.820 Base-Backbone interact. energy: 0.345 local terms energy: -90.611453 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -310.000514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.000514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.215727 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -79.975 Base-Backbone interact. energy: 0.860 local terms energy: -84.417356 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -305.505670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.505670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.760964 (E_RNA) where: Base-Base interactions energy: -214.795 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.383 local terms energy: -90.582803 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -23.002 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: 3 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -278.401451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.401451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.498397 (E_RNA) where: Base-Base interactions energy: -200.473 where: short stacking energy: -67.917 Base-Backbone interact. energy: -0.725 local terms energy: -77.300121 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -17.230 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: 7 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -243.801600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.801600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.026253 (E_RNA) where: Base-Base interactions energy: -173.090 where: short stacking energy: -57.798 Base-Backbone interact. energy: -0.188 local terms energy: -70.748181 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -11.755 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: 2 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -256.973016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.973016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.095323 (E_RNA) where: Base-Base interactions energy: -187.625 where: short stacking energy: -69.638 Base-Backbone interact. energy: -0.325 local terms energy: -69.146087 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -188.566422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.566422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.122255 (E_RNA) where: Base-Base interactions energy: -125.612 where: short stacking energy: -53.271 Base-Backbone interact. energy: -1.314 local terms energy: -71.196984 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -331.805595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.805595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.865718 (E_RNA) where: Base-Base interactions energy: -234.203 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.556 local terms energy: -97.106970 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -20.105 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: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -319.589608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.589608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.806675 (E_RNA) where: Base-Base interactions energy: -235.547 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.675 local terms energy: -83.583831 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -25.706 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: 4 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -310.520084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.520084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.575377 (E_RNA) where: Base-Base interactions energy: -218.060 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.580 local terms energy: -91.935954 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -310.062523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.062523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.322438 (E_RNA) where: Base-Base interactions energy: -228.740 where: short stacking energy: -88.042 Base-Backbone interact. energy: 0.731 local terms energy: -82.312840 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -290.270615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.270615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.421808 (E_RNA) where: Base-Base interactions energy: -212.680 where: short stacking energy: -78.899 Base-Backbone interact. energy: -0.524 local terms energy: -77.218202 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -15.016 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: 7 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -253.599381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.599381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.000495 (E_RNA) where: Base-Base interactions energy: -181.063 where: short stacking energy: -60.773 Base-Backbone interact. energy: -0.811 local terms energy: -72.126704 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -205.181583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.181583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.641776 (E_RNA) where: Base-Base interactions energy: -128.716 where: short stacking energy: -53.865 Base-Backbone interact. energy: -1.293 local terms energy: -82.633110 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -256.282059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.282059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.478009 (E_RNA) where: Base-Base interactions energy: -184.046 where: short stacking energy: -69.813 Base-Backbone interact. energy: 2.760 local terms energy: -75.192621 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -14.102 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: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -332.824645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.843239 (E_RNA) where: Base-Base interactions energy: -236.504 where: short stacking energy: -93.413 Base-Backbone interact. energy: -1.295 local terms energy: -95.043720 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -337.457056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.457056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.571890 (E_RNA) where: Base-Base interactions energy: -235.809 where: short stacking energy: -91.289 Base-Backbone interact. energy: 0.369 local terms energy: -102.132540 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -311.908799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.908799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.994805 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.879 local terms energy: -89.034974 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -21.411 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: 3 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -314.060153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.060153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.279631 (E_RNA) where: Base-Base interactions energy: -221.239 where: short stacking energy: -83.373 Base-Backbone interact. energy: -0.467 local terms energy: -92.573605 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -299.827743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.827743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.924955 (E_RNA) where: Base-Base interactions energy: -216.759 where: short stacking energy: -83.268 Base-Backbone interact. energy: -0.796 local terms energy: -82.369971 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -19.728 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: 6 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -224.885261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.885261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.264489 (E_RNA) where: Base-Base interactions energy: -150.918 where: short stacking energy: -66.496 Base-Backbone interact. energy: -0.315 local terms energy: -80.031267 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 6.379 (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: 7 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -247.492461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.492461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.711825 (E_RNA) where: Base-Base interactions energy: -177.413 where: short stacking energy: -59.447 Base-Backbone interact. energy: -1.153 local terms energy: -69.146363 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -249.490106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.490106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.602347 (E_RNA) where: Base-Base interactions energy: -175.999 where: short stacking energy: -61.675 Base-Backbone interact. energy: 0.339 local terms energy: -73.942656 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -19.268 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1308112 moves confirmed later: 1425905 all moves confirmed: 2734017 percent of confirmed moves: 3.417521 current total energy: -317.377016 recalc. total energy: -317.377016 replica 1 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1378415 moves confirmed later: 1511816 all moves confirmed: 2890231 percent of confirmed moves: 3.612789 current total energy: -286.412006 recalc. total energy: -286.412006 replica 3 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1657961 moves confirmed later: 1853870 all moves confirmed: 3511831 percent of confirmed moves: 4.389789 current total energy: -282.909692 recalc. total energy: -282.909692 replica 4 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1642833 moves confirmed later: 1825885 all moves confirmed: 3468718 percent of confirmed moves: 4.335897 current total energy: -289.136911 recalc. total energy: -289.136911 replica 6 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1808041 moves confirmed later: 2033555 all moves confirmed: 3841596 percent of confirmed moves: 4.801995 current total energy: -166.235142 recalc. total energy: -166.235142 replica 8 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1338333 moves confirmed later: 1443446 all moves confirmed: 2781779 percent of confirmed moves: 3.477224 current total energy: -262.525523 recalc. total energy: -262.525523 replica 7 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1765463 moves confirmed later: 2010311 all moves confirmed: 3775774 percent of confirmed moves: 4.719717 current total energy: -233.097191 recalc. total energy: -233.097191 replica 2 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1637664 moves confirmed later: 1869013 all moves confirmed: 3506677 percent of confirmed moves: 4.383346 current total energy: -211.643661 recalc. total energy: -211.643661 out arg RESULTS//1/Viral_RNA_Psedoknot-e9b24d19_01 Time of doing 800000 iterations: 369.302 seconds