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-d5341c26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d5341c26/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-d5341c26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d5341c26/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-d5341c26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d5341c26/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-d5341c26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d5341c26/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-d5341c26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d5341c26/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-d5341c26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d5341c26/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-d5341c26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d5341c26/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-d5341c26/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d5341c26/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -50.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.497626 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.827 local terms energy: -69.562716 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 92.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -85.345659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.249406 (E_RNA) where: Base-Base interactions energy: -65.106 where: short stacking energy: -42.366 Base-Backbone interact. energy: -0.314 local terms energy: -78.829207 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 58.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -112.676502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.924737 (E_RNA) where: Base-Base interactions energy: -76.029 where: short stacking energy: -40.248 Base-Backbone interact. energy: 0.169 local terms energy: -67.064538 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 30.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -41.572273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311399 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -47.042 Base-Backbone interact. energy: -0.226 local terms energy: -71.690311 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 84.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -36.194575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.194575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.969168 (E_RNA) where: Base-Base interactions energy: -42.272 where: short stacking energy: -28.839 Base-Backbone interact. energy: 0.663 local terms energy: -66.359634 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 71.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -36.914075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.914075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.690990 (E_RNA) where: Base-Base interactions energy: -26.167 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.104 local terms energy: -71.419455 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 60.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -21.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.190801 (E_RNA) where: Base-Base interactions energy: -19.734 where: short stacking energy: -18.909 Base-Backbone interact. energy: -0.344 local terms energy: -59.112841 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 6.197 Dist. restrs. and SS energy: 57.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -64.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.352094 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -20.432 Base-Backbone interact. energy: -1.343 local terms energy: -42.512972 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -8.699 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: 1.738 Dist. restrs. and SS energy: 21.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -136.216920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.216920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.478901 (E_RNA) where: Base-Base interactions energy: -94.805 where: short stacking energy: -44.344 Base-Backbone interact. energy: -0.600 local terms energy: -59.073859 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 18.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -200.834359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.834359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.468951 (E_RNA) where: Base-Base interactions energy: -134.324 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.709 local terms energy: -75.435384 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -141.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.567434 (E_RNA) where: Base-Base interactions energy: -93.048 where: short stacking energy: -36.929 Base-Backbone interact. energy: 0.815 local terms energy: -73.334207 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 24.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -94.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.099069 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -40.666 Base-Backbone interact. energy: 0.934 local terms energy: -63.777793 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 41.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -115.967284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.967284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.065240 (E_RNA) where: Base-Base interactions energy: -88.127 where: short stacking energy: -38.696 Base-Backbone interact. energy: 0.316 local terms energy: -62.254841 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: 1.289 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 34.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -133.741823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.741823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.090891 (E_RNA) where: Base-Base interactions energy: -79.550 where: short stacking energy: -27.144 Base-Backbone interact. energy: -1.324 local terms energy: -65.216158 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 12.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -84.329329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.329329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.444703 (E_RNA) where: Base-Base interactions energy: -51.559 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.239 local terms energy: -59.646251 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 27.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -114.011447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.011447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.386860 (E_RNA) where: Base-Base interactions energy: -62.356 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.227 local terms energy: -68.803445 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -241.712738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.712738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.167338 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.909 local terms energy: -82.199438 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -176.949885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.379256 (E_RNA) where: Base-Base interactions energy: -120.356 where: short stacking energy: -55.026 Base-Backbone interact. energy: 0.563 local terms energy: -63.586114 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -217.054453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.054453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927086 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.501 local terms energy: -73.718683 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -108.341510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.341510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.863200 (E_RNA) where: Base-Base interactions energy: -92.624 where: short stacking energy: -23.482 Base-Backbone interact. energy: -1.380 local terms energy: -46.859331 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 32.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -163.345416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.345416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.627195 (E_RNA) where: Base-Base interactions energy: -96.804 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.273 local terms energy: -71.550314 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -165.587249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.587249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.974441 (E_RNA) where: Base-Base interactions energy: -120.337 where: short stacking energy: -41.349 Base-Backbone interact. energy: -1.524 local terms energy: -58.112838 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 14.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -103.238784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.397194 (E_RNA) where: Base-Base interactions energy: -63.121 where: short stacking energy: -17.482 Base-Backbone interact. energy: -0.270 local terms energy: -53.005761 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 13.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -93.107134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.107134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.626881 (E_RNA) where: Base-Base interactions energy: -65.655 where: short stacking energy: -29.969 Base-Backbone interact. energy: 0.053 local terms energy: -52.024671 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 24.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -242.576636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.576636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.591657 (E_RNA) where: Base-Base interactions energy: -167.706 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.176 local terms energy: -75.708994 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -216.275354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.275354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.863015 (E_RNA) where: Base-Base interactions energy: -155.955 where: short stacking energy: -67.688 Base-Backbone interact. energy: -0.506 local terms energy: -68.401802 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -173.797507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.797507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.030435 (E_RNA) where: Base-Base interactions energy: -111.387 where: short stacking energy: -47.844 Base-Backbone interact. energy: 0.036 local terms energy: -68.678635 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -172.016177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.016177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.072983 (E_RNA) where: Base-Base interactions energy: -108.565 where: short stacking energy: -38.494 Base-Backbone interact. energy: -0.607 local terms energy: -71.901328 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -108.705972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.705972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.591556 (E_RNA) where: Base-Base interactions energy: -81.010 where: short stacking energy: -40.242 Base-Backbone interact. energy: -0.536 local terms energy: -58.045765 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 30.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -184.222295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.222295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.994048 (E_RNA) where: Base-Base interactions energy: -123.795 where: short stacking energy: -41.071 Base-Backbone interact. energy: 0.030 local terms energy: -69.228789 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -93.331682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.077120 (E_RNA) where: Base-Base interactions energy: -57.060 where: short stacking energy: -34.643 Base-Backbone interact. energy: -0.144 local terms energy: -52.873526 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 16.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -86.251370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.251370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.606507 (E_RNA) where: Base-Base interactions energy: -59.028 where: short stacking energy: -40.183 Base-Backbone interact. energy: -0.295 local terms energy: -54.283157 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 27.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -250.860283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.773302 (E_RNA) where: Base-Base interactions energy: -167.542 where: short stacking energy: -57.296 Base-Backbone interact. energy: -0.764 local terms energy: -83.467092 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -234.617688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.617688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.032488 (E_RNA) where: Base-Base interactions energy: -157.853 where: short stacking energy: -71.735 Base-Backbone interact. energy: 0.316 local terms energy: -86.494921 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -199.358018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.358018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.856436 (E_RNA) where: Base-Base interactions energy: -143.413 where: short stacking energy: -49.043 Base-Backbone interact. energy: -1.231 local terms energy: -61.212602 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -166.337004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.337004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.578962 (E_RNA) where: Base-Base interactions energy: -116.312 where: short stacking energy: -44.200 Base-Backbone interact. energy: -1.057 local terms energy: -60.210012 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 11.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -187.005861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.005861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.219100 (E_RNA) where: Base-Base interactions energy: -131.742 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.166 local terms energy: -64.310792 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -114.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.960064 (E_RNA) where: Base-Base interactions energy: -81.552 where: short stacking energy: -36.837 Base-Backbone interact. energy: 0.664 local terms energy: -50.071901 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 16.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -115.299954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.603225 (E_RNA) where: Base-Base interactions energy: -69.187 where: short stacking energy: -25.043 Base-Backbone interact. energy: -0.464 local terms energy: -55.951769 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -2.351 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -98.624545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.123273 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -27.292 Base-Backbone interact. energy: 0.292 local terms energy: -50.575958 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: 2.712 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -249.264147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.264147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.691843 (E_RNA) where: Base-Base interactions energy: -174.710 where: short stacking energy: -63.473 Base-Backbone interact. energy: 3.249 local terms energy: -79.231382 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -242.846227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.846227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.297151 (E_RNA) where: Base-Base interactions energy: -162.902 where: short stacking energy: -71.969 Base-Backbone interact. energy: -0.978 local terms energy: -84.417780 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -204.424781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.424781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.327791 (E_RNA) where: Base-Base interactions energy: -132.213 where: short stacking energy: -39.952 Base-Backbone interact. energy: 0.903 local terms energy: -78.017979 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -181.347972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.347972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.397478 (E_RNA) where: Base-Base interactions energy: -121.229 where: short stacking energy: -44.169 Base-Backbone interact. energy: 0.796 local terms energy: -68.964686 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -170.318828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.318828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.925340 (E_RNA) where: Base-Base interactions energy: -116.986 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.594 local terms energy: -62.345372 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -128.639652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.639652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.753345 (E_RNA) where: Base-Base interactions energy: -77.032 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.092 local terms energy: -60.629323 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -8.257 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -112.546884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.631903 (E_RNA) where: Base-Base interactions energy: -56.537 where: short stacking energy: -22.918 Base-Backbone interact. energy: -0.141 local terms energy: -63.953857 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: 3.035 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -97.235810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.817748 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -27.986 Base-Backbone interact. energy: -1.160 local terms energy: -39.966334 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: 2.041 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -256.891702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.891702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.338838 (E_RNA) where: Base-Base interactions energy: -184.681 where: short stacking energy: -76.925 Base-Backbone interact. energy: 0.509 local terms energy: -76.167336 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: 0.564 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -242.881855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.881855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.704411 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.902 local terms energy: -75.444014 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -211.776151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.840581 (E_RNA) where: Base-Base interactions energy: -145.225 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.047 local terms energy: -70.568454 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -198.291590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.291590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.591593 (E_RNA) where: Base-Base interactions energy: -141.593 where: short stacking energy: -46.369 Base-Backbone interact. energy: -0.496 local terms energy: -61.502033 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -165.640753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.640753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.224940 (E_RNA) where: Base-Base interactions energy: -119.817 where: short stacking energy: -51.413 Base-Backbone interact. energy: 0.474 local terms energy: -54.882231 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -135.903853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.903853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.845174 (E_RNA) where: Base-Base interactions energy: -87.215 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.742 local terms energy: -51.888459 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -0.186 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -142.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.665365 (E_RNA) where: Base-Base interactions energy: -83.066 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.271 local terms energy: -66.328071 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -108.582833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.582833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.826012 (E_RNA) where: Base-Base interactions energy: -58.790 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.974 local terms energy: -57.062439 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -265.505950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.505950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.692735 (E_RNA) where: Base-Base interactions energy: -186.738 where: short stacking energy: -72.521 Base-Backbone interact. energy: 0.406 local terms energy: -83.360819 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -230.167692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.167692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.334548 (E_RNA) where: Base-Base interactions energy: -160.709 where: short stacking energy: -62.474 Base-Backbone interact. energy: -1.237 local terms energy: -70.388636 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -215.847179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.847179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.580768 (E_RNA) where: Base-Base interactions energy: -150.638 where: short stacking energy: -60.653 Base-Backbone interact. energy: -0.355 local terms energy: -65.587529 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -184.864483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.864483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.422463 (E_RNA) where: Base-Base interactions energy: -131.489 where: short stacking energy: -41.198 Base-Backbone interact. energy: -1.086 local terms energy: -56.846696 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 5 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -148.032162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.032162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.971446 (E_RNA) where: Base-Base interactions energy: -90.919 where: short stacking energy: -39.556 Base-Backbone interact. energy: 2.048 local terms energy: -68.101057 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -158.123124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.123124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.103037 (E_RNA) where: Base-Base interactions energy: -100.664 where: short stacking energy: -42.717 Base-Backbone interact. energy: -0.461 local terms energy: -62.977387 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -119.813754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.813754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.979629 (E_RNA) where: Base-Base interactions energy: -77.917 where: short stacking energy: -39.491 Base-Backbone interact. energy: -0.668 local terms energy: -54.394968 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 13.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -268.824491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.824491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.861507 (E_RNA) where: Base-Base interactions energy: -185.031 where: short stacking energy: -77.164 Base-Backbone interact. energy: -2.561 local terms energy: -85.269796 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -225.112240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.112240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.757544 (E_RNA) where: Base-Base interactions energy: -159.109 where: short stacking energy: -55.605 Base-Backbone interact. energy: 1.186 local terms energy: -68.834524 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -232.914160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.914160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.071568 (E_RNA) where: Base-Base interactions energy: -165.492 where: short stacking energy: -54.936 Base-Backbone interact. energy: -0.465 local terms energy: -68.114437 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 1.157 (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: 7 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -200.500704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.500704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.623759 (E_RNA) where: Base-Base interactions energy: -136.226 where: short stacking energy: -44.294 Base-Backbone interact. energy: 0.752 local terms energy: -74.150146 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -189.149959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.149959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.970771 (E_RNA) where: Base-Base interactions energy: -132.836 where: short stacking energy: -42.495 Base-Backbone interact. energy: -0.940 local terms energy: -57.195577 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: 0.798 Dist. restrs. and SS energy: 1.821 (S_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: 8 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -157.349268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.349268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.040060 (E_RNA) where: Base-Base interactions energy: -100.906 where: short stacking energy: -46.642 Base-Backbone interact. energy: -0.206 local terms energy: -56.927707 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -116.134490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.134490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.811881 (E_RNA) where: Base-Base interactions energy: -56.344 where: short stacking energy: -29.594 Base-Backbone interact. energy: 0.460 local terms energy: -67.928202 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -225.337565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.337565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.671740 (E_RNA) where: Base-Base interactions energy: -161.510 where: short stacking energy: -57.243 Base-Backbone interact. energy: 1.081 local terms energy: -67.242721 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -228.535592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.535592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.549354 (E_RNA) where: Base-Base interactions energy: -153.895 where: short stacking energy: -54.087 Base-Backbone interact. energy: -0.925 local terms energy: -74.728895 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -199.207725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.207725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.615149 (E_RNA) where: Base-Base interactions energy: -135.071 where: short stacking energy: -49.135 Base-Backbone interact. energy: -0.554 local terms energy: -64.989908 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -233.145384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.145384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.103654 (E_RNA) where: Base-Base interactions energy: -166.599 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.553 local terms energy: -71.951330 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 5.958 (S_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: 8 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -164.801213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.801213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.295173 (E_RNA) where: Base-Base interactions energy: -110.978 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.384 local terms energy: -57.932919 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -113.141837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.141837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.907882 (E_RNA) where: Base-Base interactions energy: -54.877 where: short stacking energy: -29.642 Base-Backbone interact. energy: -1.646 local terms energy: -71.384473 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 14.766 (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: 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: 3 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -239.788371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.788371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.751212 (E_RNA) where: Base-Base interactions energy: -159.360 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.256 local terms energy: -81.136008 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -223.866758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.866758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.093333 (E_RNA) where: Base-Base interactions energy: -151.085 where: short stacking energy: -58.178 Base-Backbone interact. energy: -0.601 local terms energy: -72.407536 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -3.642 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: 5 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -185.510464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.510464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.255381 (E_RNA) where: Base-Base interactions energy: -122.870 where: short stacking energy: -30.489 Base-Backbone interact. energy: -0.436 local terms energy: -63.948847 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 1.745 (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: 7 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -214.742258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.742258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.539518 (E_RNA) where: Base-Base interactions energy: -156.314 where: short stacking energy: -52.937 Base-Backbone interact. energy: 1.102 local terms energy: -63.327589 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -8.272 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 3.797 (S_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: 8 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -184.872406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.872406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.539136 (E_RNA) where: Base-Base interactions energy: -119.506 where: short stacking energy: -43.834 Base-Backbone interact. energy: -0.570 local terms energy: -66.463212 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -113.188487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.188487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.419640 (E_RNA) where: Base-Base interactions energy: -60.096 where: short stacking energy: -49.666 Base-Backbone interact. energy: -1.934 local terms energy: -63.389416 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 12.231 (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: 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: 4 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -242.030707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.030707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.702391 (E_RNA) where: Base-Base interactions energy: -171.270 where: short stacking energy: -59.477 Base-Backbone interact. energy: -0.027 local terms energy: -71.406016 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -249.461766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.461766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.373558 (E_RNA) where: Base-Base interactions energy: -185.220 where: short stacking energy: -70.725 Base-Backbone interact. energy: 0.027 local terms energy: -65.179919 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -224.075658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.075658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.756583 (E_RNA) where: Base-Base interactions energy: -167.709 where: short stacking energy: -61.520 Base-Backbone interact. energy: -0.612 local terms energy: -59.435761 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -184.188140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.188140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.717242 (E_RNA) where: Base-Base interactions energy: -126.787 where: short stacking energy: -43.962 Base-Backbone interact. energy: -1.963 local terms energy: -57.966787 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -189.696865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.696865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.513909 (E_RNA) where: Base-Base interactions energy: -127.027 where: short stacking energy: -46.151 Base-Backbone interact. energy: 0.033 local terms energy: -66.519852 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 3.817 (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: 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -105.718400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.718400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.801814 (E_RNA) where: Base-Base interactions energy: -68.782 where: short stacking energy: -37.814 Base-Backbone interact. energy: 1.072 local terms energy: -50.092215 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 12.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 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: 4 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -239.863189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.863189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.986388 (E_RNA) where: Base-Base interactions energy: -163.277 where: short stacking energy: -58.124 Base-Backbone interact. energy: -0.459 local terms energy: -76.249937 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -231.370092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.370092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.392483 (E_RNA) where: Base-Base interactions energy: -161.931 where: short stacking energy: -54.169 Base-Backbone interact. energy: -1.271 local terms energy: -72.190640 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -242.446933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.446933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.178905 (E_RNA) where: Base-Base interactions energy: -165.584 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.287 local terms energy: -77.308108 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -8.933 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: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -197.733738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.733738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.574287 (E_RNA) where: Base-Base interactions energy: -128.152 where: short stacking energy: -52.075 Base-Backbone interact. energy: -0.725 local terms energy: -70.697368 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 1.841 (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: 8 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -191.267745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.530046 (E_RNA) where: Base-Base interactions energy: -132.543 where: short stacking energy: -58.925 Base-Backbone interact. energy: -0.225 local terms energy: -62.761118 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -144.896678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.896678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.259975 (E_RNA) where: Base-Base interactions energy: -93.567 where: short stacking energy: -38.422 Base-Backbone interact. energy: -0.549 local terms energy: -59.143686 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 8.363 (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: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -99.363739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.363739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.321155 (E_RNA) where: Base-Base interactions energy: -56.576 where: short stacking energy: -22.871 Base-Backbone interact. energy: -0.889 local terms energy: -46.856255 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 4.957 (S_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: 7 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -238.337585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.337585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.660067 (E_RNA) where: Base-Base interactions energy: -167.422 where: short stacking energy: -59.662 Base-Backbone interact. energy: -1.000 local terms energy: -74.237601 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 4.322 (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: 15 Temperature: 1.028571 Total energy: -207.905481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.905481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.065663 (E_RNA) where: Base-Base interactions energy: -145.170 where: short stacking energy: -51.826 Base-Backbone interact. energy: -0.591 local terms energy: -64.305147 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -233.018703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.018703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.774144 (E_RNA) where: Base-Base interactions energy: -159.697 where: short stacking energy: -59.451 Base-Backbone interact. energy: 0.511 local terms energy: -75.588158 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -197.427838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.427838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.771552 (E_RNA) where: Base-Base interactions energy: -126.605 where: short stacking energy: -44.388 Base-Backbone interact. energy: -0.300 local terms energy: -71.866990 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -198.005713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.005713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.691144 (E_RNA) where: Base-Base interactions energy: -131.180 where: short stacking energy: -56.557 Base-Backbone interact. energy: -0.014 local terms energy: -68.496703 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -159.630884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.630884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.596085 (E_RNA) where: Base-Base interactions energy: -111.286 where: short stacking energy: -44.770 Base-Backbone interact. energy: 0.219 local terms energy: -51.528989 where: bonds (distance) C4'-P energy: -3.887 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -131.822578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.822578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.182456 (E_RNA) where: Base-Base interactions energy: -86.739 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.391 local terms energy: -50.052532 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -2.152 Dist. restrs. and SS energy: 5.360 (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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -265.800984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.800984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.253868 (E_RNA) where: Base-Base interactions energy: -186.940 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.267 local terms energy: -81.046860 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -254.752906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.752906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.848725 (E_RNA) where: Base-Base interactions energy: -185.000 where: short stacking energy: -69.297 Base-Backbone interact. energy: 5.645 local terms energy: -79.494303 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 4.096 (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: 3 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -237.248443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.248443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.325692 (E_RNA) where: Base-Base interactions energy: -161.687 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.163 local terms energy: -76.476030 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -9.701 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -217.754125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.754125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.125100 (E_RNA) where: Base-Base interactions energy: -162.052 where: short stacking energy: -56.564 Base-Backbone interact. energy: 1.074 local terms energy: -57.147191 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -224.469257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.469257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.924610 (E_RNA) where: Base-Base interactions energy: -155.157 where: short stacking energy: -61.357 Base-Backbone interact. energy: -0.158 local terms energy: -70.609536 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -188.656598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.656598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.336869 (E_RNA) where: Base-Base interactions energy: -129.635 where: short stacking energy: -54.823 Base-Backbone interact. energy: -0.411 local terms energy: -61.291214 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -161.710421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.710421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.519766 (E_RNA) where: Base-Base interactions energy: -100.042 where: short stacking energy: -36.812 Base-Backbone interact. energy: -0.214 local terms energy: -67.263780 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 5.809 (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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -161.861636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.861636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.062124 (E_RNA) where: Base-Base interactions energy: -122.312 where: short stacking energy: -44.655 Base-Backbone interact. energy: 1.260 local terms energy: -47.010754 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 6.200 (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: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -281.315713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.315713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.826033 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.659 local terms energy: -95.083962 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -247.710663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.710663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.987050 (E_RNA) where: Base-Base interactions energy: -167.980 where: short stacking energy: -59.804 Base-Backbone interact. energy: -1.017 local terms energy: -79.990112 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -254.280841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.280841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.037061 (E_RNA) where: Base-Base interactions energy: -183.894 where: short stacking energy: -70.094 Base-Backbone interact. energy: -0.906 local terms energy: -75.237053 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -216.625261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.625261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.188815 (E_RNA) where: Base-Base interactions energy: -155.834 where: short stacking energy: -46.093 Base-Backbone interact. energy: -0.726 local terms energy: -60.628708 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -6.046 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: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -218.941080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.941080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.446957 (E_RNA) where: Base-Base interactions energy: -159.877 where: short stacking energy: -52.059 Base-Backbone interact. energy: 1.252 local terms energy: -60.821333 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -8.565 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -169.811622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.811622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.769247 (E_RNA) where: Base-Base interactions energy: -115.893 where: short stacking energy: -44.336 Base-Backbone interact. energy: -0.311 local terms energy: -57.565541 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -200.643446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.643446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.696923 (E_RNA) where: Base-Base interactions energy: -147.694 where: short stacking energy: -48.286 Base-Backbone interact. energy: -0.552 local terms energy: -53.451696 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -164.400319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.400319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.818762 (E_RNA) where: Base-Base interactions energy: -102.297 where: short stacking energy: -31.957 Base-Backbone interact. energy: -1.692 local terms energy: -63.829301 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -263.284184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.284184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.144863 (E_RNA) where: Base-Base interactions energy: -173.819 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.239 local terms energy: -90.086329 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -253.610808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.610808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.655220 (E_RNA) where: Base-Base interactions energy: -183.882 where: short stacking energy: -74.688 Base-Backbone interact. energy: -1.543 local terms energy: -70.230188 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -249.155092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.155092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.635030 (E_RNA) where: Base-Base interactions energy: -189.266 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.710 local terms energy: -63.658875 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -224.864594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.864594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.733414 (E_RNA) where: Base-Base interactions energy: -154.725 where: short stacking energy: -60.159 Base-Backbone interact. energy: -1.001 local terms energy: -71.007079 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -248.920388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.920388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.068275 (E_RNA) where: Base-Base interactions energy: -184.851 where: short stacking energy: -68.043 Base-Backbone interact. energy: 0.246 local terms energy: -64.462609 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -7.335 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: 6 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -199.930732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.930732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.662633 (E_RNA) where: Base-Base interactions energy: -138.273 where: short stacking energy: -58.243 Base-Backbone interact. energy: -0.828 local terms energy: -63.561897 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -199.054049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.054049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.798745 (E_RNA) where: Base-Base interactions energy: -141.909 where: short stacking energy: -59.990 Base-Backbone interact. energy: -0.628 local terms energy: -60.261753 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 3.745 (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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -167.130655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.130655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.881652 (E_RNA) where: Base-Base interactions energy: -115.252 where: short stacking energy: -44.483 Base-Backbone interact. energy: -1.391 local terms energy: -57.238580 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 6.751 (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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -265.323116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.323116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.532543 (E_RNA) where: Base-Base interactions energy: -174.784 where: short stacking energy: -71.476 Base-Backbone interact. energy: -0.417 local terms energy: -91.330970 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -12.402 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: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -272.179586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.179586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.989893 (E_RNA) where: Base-Base interactions energy: -190.737 where: short stacking energy: -73.915 Base-Backbone interact. energy: -0.294 local terms energy: -82.958963 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -232.012469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.012469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.203919 (E_RNA) where: Base-Base interactions energy: -172.213 where: short stacking energy: -68.546 Base-Backbone interact. energy: -0.892 local terms energy: -64.099132 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -232.422982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.422982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.816647 (E_RNA) where: Base-Base interactions energy: -167.568 where: short stacking energy: -58.448 Base-Backbone interact. energy: -0.510 local terms energy: -64.738096 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -3.313 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: 8 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -244.841186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.841186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.694283 (E_RNA) where: Base-Base interactions energy: -180.116 where: short stacking energy: -73.229 Base-Backbone interact. energy: 0.939 local terms energy: -67.517111 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -9.706 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -221.354998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.354998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.815665 (E_RNA) where: Base-Base interactions energy: -158.868 where: short stacking energy: -59.665 Base-Backbone interact. energy: -0.297 local terms energy: -62.650583 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -10.220 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -187.024933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.024933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.100244 (E_RNA) where: Base-Base interactions energy: -138.688 where: short stacking energy: -67.483 Base-Backbone interact. energy: 0.999 local terms energy: -53.411127 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 4.075 (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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -157.849773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.849773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.245200 (E_RNA) where: Base-Base interactions energy: -106.449 where: short stacking energy: -41.438 Base-Backbone interact. energy: 4.782 local terms energy: -63.578416 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -279.872489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.872489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.857645 (E_RNA) where: Base-Base interactions energy: -206.771 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.972 local terms energy: -76.113928 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -249.758994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.758994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.721352 (E_RNA) where: Base-Base interactions energy: -165.706 where: short stacking energy: -57.833 Base-Backbone interact. energy: -0.105 local terms energy: -85.910351 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -232.486304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.486304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.774089 (E_RNA) where: Base-Base interactions energy: -160.843 where: short stacking energy: -48.635 Base-Backbone interact. energy: -1.014 local terms energy: -70.917621 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -231.340946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.340946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.246027 (E_RNA) where: Base-Base interactions energy: -168.648 where: short stacking energy: -63.023 Base-Backbone interact. energy: -0.448 local terms energy: -67.150158 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -224.874569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.653719 (E_RNA) where: Base-Base interactions energy: -162.681 where: short stacking energy: -68.984 Base-Backbone interact. energy: -0.099 local terms energy: -64.874412 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -214.921938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.921938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.046181 (E_RNA) where: Base-Base interactions energy: -157.588 where: short stacking energy: -63.539 Base-Backbone interact. energy: 1.192 local terms energy: -62.649484 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -184.437260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.437260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.774964 (E_RNA) where: Base-Base interactions energy: -123.986 where: short stacking energy: -53.957 Base-Backbone interact. energy: 2.624 local terms energy: -65.413613 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -129.100967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.100967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.706917 (E_RNA) where: Base-Base interactions energy: -79.133 where: short stacking energy: -36.400 Base-Backbone interact. energy: -0.566 local terms energy: -55.007679 where: bonds (distance) C4'-P energy: -8.922 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -291.044771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.044771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.183781 (E_RNA) where: Base-Base interactions energy: -204.766 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.434 local terms energy: -85.983882 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -255.247817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.247817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.837390 (E_RNA) where: Base-Base interactions energy: -176.518 where: short stacking energy: -68.351 Base-Backbone interact. energy: 0.039 local terms energy: -79.358691 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -241.823222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.823222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.036030 (E_RNA) where: Base-Base interactions energy: -173.766 where: short stacking energy: -58.548 Base-Backbone interact. energy: -0.281 local terms energy: -69.988979 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -229.978256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.978256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.357821 (E_RNA) where: Base-Base interactions energy: -168.283 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.583 local terms energy: -66.491803 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -223.647698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.647698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.200847 (E_RNA) where: Base-Base interactions energy: -151.784 where: short stacking energy: -57.516 Base-Backbone interact. energy: -0.796 local terms energy: -71.620873 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -227.226513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.226513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.588874 (E_RNA) where: Base-Base interactions energy: -160.425 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.347 local terms energy: -69.816457 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -170.382628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.382628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.606450 (E_RNA) where: Base-Base interactions energy: -120.916 where: short stacking energy: -55.234 Base-Backbone interact. energy: -0.644 local terms energy: -61.045866 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 12.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -146.219572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.219572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.748832 (E_RNA) where: Base-Base interactions energy: -95.526 where: short stacking energy: -37.086 Base-Backbone interact. energy: -0.838 local terms energy: -61.385453 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -290.674739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.674739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.279837 (E_RNA) where: Base-Base interactions energy: -202.360 where: short stacking energy: -78.248 Base-Backbone interact. energy: -0.432 local terms energy: -88.487486 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -261.832914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.832914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.395859 (E_RNA) where: Base-Base interactions energy: -182.843 where: short stacking energy: -65.935 Base-Backbone interact. energy: -1.285 local terms energy: -78.267916 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -238.766195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.766195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.987172 (E_RNA) where: Base-Base interactions energy: -166.649 where: short stacking energy: -69.028 Base-Backbone interact. energy: -0.248 local terms energy: -77.090132 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -235.896465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.896465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.999810 (E_RNA) where: Base-Base interactions energy: -169.535 where: short stacking energy: -56.006 Base-Backbone interact. energy: -0.780 local terms energy: -69.684451 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -11.411 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -241.704351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.704351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.375709 (E_RNA) where: Base-Base interactions energy: -175.508 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.389 local terms energy: -73.478651 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -227.335853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.335853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.172796 (E_RNA) where: Base-Base interactions energy: -163.412 where: short stacking energy: -69.581 Base-Backbone interact. energy: -0.255 local terms energy: -64.505919 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -192.057300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.057300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.973049 (E_RNA) where: Base-Base interactions energy: -127.147 where: short stacking energy: -53.932 Base-Backbone interact. energy: -0.412 local terms energy: -66.413775 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -138.002590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.002590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.499600 (E_RNA) where: Base-Base interactions energy: -89.916 where: short stacking energy: -34.165 Base-Backbone interact. energy: -0.984 local terms energy: -53.598999 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -290.175641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.175641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.364094 (E_RNA) where: Base-Base interactions energy: -208.185 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.420 local terms energy: -81.758923 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -252.283639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.283639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.575514 (E_RNA) where: Base-Base interactions energy: -188.072 where: short stacking energy: -69.474 Base-Backbone interact. energy: 0.225 local terms energy: -64.728812 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -6.603 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: 3 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -242.737996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.737996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.405492 (E_RNA) where: Base-Base interactions energy: -167.353 where: short stacking energy: -66.872 Base-Backbone interact. energy: -0.320 local terms energy: -81.732223 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -264.418589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.418589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.078386 (E_RNA) where: Base-Base interactions energy: -177.494 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.366 local terms energy: -88.219164 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -16.575 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -221.581421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.581421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.041961 (E_RNA) where: Base-Base interactions energy: -163.741 where: short stacking energy: -53.973 Base-Backbone interact. energy: -0.425 local terms energy: -61.875915 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -8.112 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: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -186.044813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.044813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.928241 (E_RNA) where: Base-Base interactions energy: -133.473 where: short stacking energy: -62.638 Base-Backbone interact. energy: 0.533 local terms energy: -58.988126 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -213.940159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.940159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.974277 (E_RNA) where: Base-Base interactions energy: -150.089 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.352 local terms energy: -64.533228 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -132.861899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.861899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.797489 (E_RNA) where: Base-Base interactions energy: -103.725 where: short stacking energy: -29.533 Base-Backbone interact. energy: 0.440 local terms energy: -36.511658 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -6.505 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 6.936 (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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -298.160615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.160615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.193388 (E_RNA) where: Base-Base interactions energy: -212.797 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.803 local terms energy: -84.593355 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -15.626 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: 4 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -260.557757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.557757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.776476 (E_RNA) where: Base-Base interactions energy: -184.851 where: short stacking energy: -68.373 Base-Backbone interact. energy: 0.391 local terms energy: -76.316453 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -247.974113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.974113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.604112 (E_RNA) where: Base-Base interactions energy: -171.364 where: short stacking energy: -57.675 Base-Backbone interact. energy: -0.317 local terms energy: -76.922706 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -14.932 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -237.937784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.937784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.961890 (E_RNA) where: Base-Base interactions energy: -169.842 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.310 local terms energy: -73.810348 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -197.714115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.714115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.032449 (E_RNA) where: Base-Base interactions energy: -142.832 where: short stacking energy: -55.391 Base-Backbone interact. energy: 1.044 local terms energy: -57.244661 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 1.318 (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: 7 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -194.235163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.235163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.226969 (E_RNA) where: Base-Base interactions energy: -143.645 where: short stacking energy: -47.628 Base-Backbone interact. energy: 0.907 local terms energy: -63.488866 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 11.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -239.495273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.495273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.733395 (E_RNA) where: Base-Base interactions energy: -165.160 where: short stacking energy: -55.715 Base-Backbone interact. energy: -0.636 local terms energy: -73.937365 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -144.232228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.232228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.576883 (E_RNA) where: Base-Base interactions energy: -97.987 where: short stacking energy: -39.699 Base-Backbone interact. energy: -1.225 local terms energy: -54.364574 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -294.444570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.444570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.508975 (E_RNA) where: Base-Base interactions energy: -202.733 where: short stacking energy: -76.873 Base-Backbone interact. energy: -0.423 local terms energy: -93.352122 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 2.064 (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: 25 Temperature: 0.964286 Total energy: -263.616743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.616743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.949990 (E_RNA) where: Base-Base interactions energy: -182.311 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.143 local terms energy: -81.495750 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -259.313290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.313290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.064946 (E_RNA) where: Base-Base interactions energy: -178.729 where: short stacking energy: -55.062 Base-Backbone interact. energy: -0.440 local terms energy: -80.895120 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -245.469593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.469593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.594996 (E_RNA) where: Base-Base interactions energy: -186.119 where: short stacking energy: -71.593 Base-Backbone interact. energy: 0.429 local terms energy: -66.904987 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -212.592582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.592582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.569012 (E_RNA) where: Base-Base interactions energy: -137.622 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.052 local terms energy: -77.894550 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -8.069 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -258.008493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.008493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.306765 (E_RNA) where: Base-Base interactions energy: -178.423 where: short stacking energy: -67.649 Base-Backbone interact. energy: 1.507 local terms energy: -81.391472 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -14.477 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -198.553824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.553824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.310700 (E_RNA) where: Base-Base interactions energy: -147.407 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.776 local terms energy: -57.126783 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -137.405388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.405388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.872162 (E_RNA) where: Base-Base interactions energy: -86.581 where: short stacking energy: -37.102 Base-Backbone interact. energy: 7.414 local terms energy: -62.704718 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -301.026592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.026592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.059009 (E_RNA) where: Base-Base interactions energy: -211.162 where: short stacking energy: -81.589 Base-Backbone interact. energy: -0.848 local terms energy: -89.049181 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -271.181096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.181096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.278208 (E_RNA) where: Base-Base interactions energy: -196.850 where: short stacking energy: -75.039 Base-Backbone interact. energy: 1.630 local terms energy: -76.058051 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -15.230 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -271.527292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.527292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.923140 (E_RNA) where: Base-Base interactions energy: -200.985 where: short stacking energy: -80.180 Base-Backbone interact. energy: -0.467 local terms energy: -77.470909 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -250.995576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.995576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.714458 (E_RNA) where: Base-Base interactions energy: -173.831 where: short stacking energy: -73.330 Base-Backbone interact. energy: 0.595 local terms energy: -80.478767 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 2.719 (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: 6 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -235.270523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.270523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.952303 (E_RNA) where: Base-Base interactions energy: -159.329 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.152 local terms energy: -76.471405 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -11.689 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: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -209.561409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.561409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.223060 (E_RNA) where: Base-Base interactions energy: -146.283 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.376 local terms energy: -69.563456 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -192.371364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.371364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.453547 (E_RNA) where: Base-Base interactions energy: -129.995 where: short stacking energy: -51.502 Base-Backbone interact. energy: -0.008 local terms energy: -68.450981 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 6.082 (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: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -140.066722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.066722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.135287 (E_RNA) where: Base-Base interactions energy: -78.636 where: short stacking energy: -28.624 Base-Backbone interact. energy: 0.371 local terms energy: -65.870793 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -287.146996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.146996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.496393 (E_RNA) where: Base-Base interactions energy: -199.783 where: short stacking energy: -77.433 Base-Backbone interact. energy: -1.585 local terms energy: -88.128330 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -278.325626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.325626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.780813 (E_RNA) where: Base-Base interactions energy: -200.833 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.785 local terms energy: -77.162147 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -272.902133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.902133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.926732 (E_RNA) where: Base-Base interactions energy: -203.036 where: short stacking energy: -77.144 Base-Backbone interact. energy: -0.085 local terms energy: -75.805700 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -241.612377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.612377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.659390 (E_RNA) where: Base-Base interactions energy: -171.955 where: short stacking energy: -73.878 Base-Backbone interact. energy: -0.050 local terms energy: -72.654221 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 3.047 (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: 8 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -270.259592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.259592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.520242 (E_RNA) where: Base-Base interactions energy: -186.389 where: short stacking energy: -63.407 Base-Backbone interact. energy: 0.681 local terms energy: -84.811514 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -192.968883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.968883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.960866 (E_RNA) where: Base-Base interactions energy: -125.790 where: short stacking energy: -50.055 Base-Backbone interact. energy: -0.308 local terms energy: -69.862794 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -204.166322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.166322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.472108 (E_RNA) where: Base-Base interactions energy: -149.580 where: short stacking energy: -57.221 Base-Backbone interact. energy: -0.457 local terms energy: -66.435206 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 12.306 (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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -142.531502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.531502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.591167 (E_RNA) where: Base-Base interactions energy: -84.120 where: short stacking energy: -30.260 Base-Backbone interact. energy: -0.392 local terms energy: -70.078895 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 12.060 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -276.872727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.872727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.271769 (E_RNA) where: Base-Base interactions energy: -207.352 where: short stacking energy: -78.388 Base-Backbone interact. energy: -0.278 local terms energy: -71.640966 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -8.794 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -280.138661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.138661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.202829 (E_RNA) where: Base-Base interactions energy: -203.012 where: short stacking energy: -66.829 Base-Backbone interact. energy: -0.478 local terms energy: -77.713088 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -288.279845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.279845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.733183 (E_RNA) where: Base-Base interactions energy: -212.599 where: short stacking energy: -88.939 Base-Backbone interact. energy: -0.471 local terms energy: -82.663091 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -241.927674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.927674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.247135 (E_RNA) where: Base-Base interactions energy: -177.081 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.461 local terms energy: -67.704462 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -277.701070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.701070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.186954 (E_RNA) where: Base-Base interactions energy: -199.863 where: short stacking energy: -76.168 Base-Backbone interact. energy: -0.603 local terms energy: -77.721040 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -193.970571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.970571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.544017 (E_RNA) where: Base-Base interactions energy: -134.396 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.323 local terms energy: -61.825023 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -186.633117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.633117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.990964 (E_RNA) where: Base-Base interactions energy: -136.716 where: short stacking energy: -51.097 Base-Backbone interact. energy: 3.115 local terms energy: -62.390110 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -147.384840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.384840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.630003 (E_RNA) where: Base-Base interactions energy: -97.382 where: short stacking energy: -55.479 Base-Backbone interact. energy: 1.704 local terms energy: -59.952414 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -272.302764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.302764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.634919 (E_RNA) where: Base-Base interactions energy: -203.770 where: short stacking energy: -70.716 Base-Backbone interact. energy: 0.426 local terms energy: -69.291303 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -285.423439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.423439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.130048 (E_RNA) where: Base-Base interactions energy: -203.416 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.853 local terms energy: -87.860757 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -273.226923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.226923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.223919 (E_RNA) where: Base-Base interactions energy: -206.509 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.049 local terms energy: -67.666131 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -283.742759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.742759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.970179 (E_RNA) where: Base-Base interactions energy: -203.524 where: short stacking energy: -75.361 Base-Backbone interact. energy: -0.095 local terms energy: -80.350970 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -244.227180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.227180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.611484 (E_RNA) where: Base-Base interactions energy: -182.542 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.412 local terms energy: -61.657682 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -9.410 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -15.007 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -222.377619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.377619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.744099 (E_RNA) where: Base-Base interactions energy: -155.609 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.615 local terms energy: -67.519514 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -172.243159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.243159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.278073 (E_RNA) where: Base-Base interactions energy: -123.892 where: short stacking energy: -52.435 Base-Backbone interact. energy: -0.010 local terms energy: -57.376120 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -6.245 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 9.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -150.642902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.642902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.745561 (E_RNA) where: Base-Base interactions energy: -96.611 where: short stacking energy: -37.656 Base-Backbone interact. energy: -0.157 local terms energy: -56.978055 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 3.103 (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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -282.719573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.719573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.037309 (E_RNA) where: Base-Base interactions energy: -206.243 where: short stacking energy: -75.579 Base-Backbone interact. energy: 0.776 local terms energy: -77.570266 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -15.117 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: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -258.961664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.961664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.344130 (E_RNA) where: Base-Base interactions energy: -183.225 where: short stacking energy: -71.119 Base-Backbone interact. energy: -0.993 local terms energy: -82.126526 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -284.280121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.280121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.792913 (E_RNA) where: Base-Base interactions energy: -198.701 where: short stacking energy: -80.332 Base-Backbone interact. energy: -0.370 local terms energy: -89.722492 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -272.045281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.045281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.638045 (E_RNA) where: Base-Base interactions energy: -204.893 where: short stacking energy: -72.941 Base-Backbone interact. energy: -1.408 local terms energy: -68.336930 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -241.510563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.510563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.766735 (E_RNA) where: Base-Base interactions energy: -168.446 where: short stacking energy: -62.143 Base-Backbone interact. energy: -1.126 local terms energy: -72.194758 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -15.400 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: 5 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -200.067938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.067938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.871230 (E_RNA) where: Base-Base interactions energy: -137.796 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.671 local terms energy: -66.404205 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -143.418225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.418225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.103002 (E_RNA) where: Base-Base interactions energy: -95.767 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.531 local terms energy: -55.804136 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -123.750262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.750262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.501077 (E_RNA) where: Base-Base interactions energy: -81.580 where: short stacking energy: -40.799 Base-Backbone interact. energy: -0.712 local terms energy: -49.209078 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 7.751 (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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -283.713954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.713954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.888003 (E_RNA) where: Base-Base interactions energy: -206.246 where: short stacking energy: -82.759 Base-Backbone interact. energy: -0.404 local terms energy: -77.237253 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -15.106 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: 31 Temperature: 0.964286 Total energy: -313.510010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.510010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.896536 (E_RNA) where: Base-Base interactions energy: -221.014 where: short stacking energy: -89.928 Base-Backbone interact. energy: -0.992 local terms energy: -91.890821 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -258.314981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.314981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.400123 (E_RNA) where: Base-Base interactions energy: -187.622 where: short stacking energy: -73.446 Base-Backbone interact. energy: -0.681 local terms energy: -75.097262 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -268.121274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.121274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.551725 (E_RNA) where: Base-Base interactions energy: -193.263 where: short stacking energy: -62.914 Base-Backbone interact. energy: -1.151 local terms energy: -76.137352 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -245.030899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.030899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.371332 (E_RNA) where: Base-Base interactions energy: -165.743 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.632 local terms energy: -79.996483 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -188.567041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.567041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.886318 (E_RNA) where: Base-Base interactions energy: -133.260 where: short stacking energy: -53.829 Base-Backbone interact. energy: -0.779 local terms energy: -59.848105 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -140.235361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.235361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.353539 (E_RNA) where: Base-Base interactions energy: -92.283 where: short stacking energy: -38.299 Base-Backbone interact. energy: -0.558 local terms energy: -59.512205 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 12.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -118.181261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.181261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.498342 (E_RNA) where: Base-Base interactions energy: -65.751 where: short stacking energy: -43.495 Base-Backbone interact. energy: 0.991 local terms energy: -60.738613 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -326.761433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.761433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.832349 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -94.524 Base-Backbone interact. energy: -0.898 local terms energy: -85.556574 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -24.079 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: 4 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -283.438650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.438650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.124868 (E_RNA) where: Base-Base interactions energy: -207.398 where: short stacking energy: -73.836 Base-Backbone interact. energy: -0.670 local terms energy: -76.056454 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -288.979084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.979084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.531501 (E_RNA) where: Base-Base interactions energy: -202.383 where: short stacking energy: -77.818 Base-Backbone interact. energy: 0.313 local terms energy: -90.460913 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -264.618234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.618234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.136424 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.433 local terms energy: -78.549609 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -12.879 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -257.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.976134 (E_RNA) where: Base-Base interactions energy: -186.708 where: short stacking energy: -71.903 Base-Backbone interact. energy: -1.357 local terms energy: -70.911379 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -195.054119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.054119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.202873 (E_RNA) where: Base-Base interactions energy: -137.793 where: short stacking energy: -51.810 Base-Backbone interact. energy: 0.234 local terms energy: -59.643994 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -155.850918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.850918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.644935 (E_RNA) where: Base-Base interactions energy: -96.117 where: short stacking energy: -43.384 Base-Backbone interact. energy: 2.141 local terms energy: -66.669832 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -107.989470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.989470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.073246 (E_RNA) where: Base-Base interactions energy: -60.976 where: short stacking energy: -31.678 Base-Backbone interact. energy: 0.652 local terms energy: -56.749336 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -334.549779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.549779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.567925 (E_RNA) where: Base-Base interactions energy: -234.754 where: short stacking energy: -88.966 Base-Backbone interact. energy: -1.031 local terms energy: -98.783439 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -22.405 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: 33 Temperature: 0.964286 Total energy: -292.504496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.504496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.362836 (E_RNA) where: Base-Base interactions energy: -210.955 where: short stacking energy: -78.736 Base-Backbone interact. energy: 0.543 local terms energy: -86.951012 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -273.073166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.073166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.464839 (E_RNA) where: Base-Base interactions energy: -203.088 where: short stacking energy: -69.580 Base-Backbone interact. energy: -0.411 local terms energy: -69.965846 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -10.514 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -270.004954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.004954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.747228 (E_RNA) where: Base-Base interactions energy: -202.675 where: short stacking energy: -73.437 Base-Backbone interact. energy: -0.930 local terms energy: -67.142625 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -9.910 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -254.987325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.987325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.758922 (E_RNA) where: Base-Base interactions energy: -177.176 where: short stacking energy: -71.642 Base-Backbone interact. energy: -1.013 local terms energy: -83.569402 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 6.772 (S_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: 33 Temperature: 1.221429 Total energy: -220.579158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.579158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.020906 (E_RNA) where: Base-Base interactions energy: -155.273 where: short stacking energy: -57.964 Base-Backbone interact. energy: 1.720 local terms energy: -69.467478 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -9.829 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -157.422845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.422845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.311324 (E_RNA) where: Base-Base interactions energy: -108.775 where: short stacking energy: -44.430 Base-Backbone interact. energy: -0.709 local terms energy: -51.827130 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -148.420987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.420987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.228425 (E_RNA) where: Base-Base interactions energy: -88.325 where: short stacking energy: -32.488 Base-Backbone interact. energy: -0.233 local terms energy: -64.669537 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -325.589176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.589176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.717642 (E_RNA) where: Base-Base interactions energy: -234.454 where: short stacking energy: -93.530 Base-Backbone interact. energy: -1.021 local terms energy: -90.242859 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -25.250 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: 2 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -297.675878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.675878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.601744 (E_RNA) where: Base-Base interactions energy: -212.456 where: short stacking energy: -67.598 Base-Backbone interact. energy: -1.649 local terms energy: -87.496149 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -281.654135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.654135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.306369 (E_RNA) where: Base-Base interactions energy: -201.188 where: short stacking energy: -75.951 Base-Backbone interact. energy: -0.292 local terms energy: -80.826274 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -261.958125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.958125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.529900 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -69.397 Base-Backbone interact. energy: 1.960 local terms energy: -70.426236 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -229.672903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.672903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.847613 (E_RNA) where: Base-Base interactions energy: -168.565 where: short stacking energy: -61.445 Base-Backbone interact. energy: 0.627 local terms energy: -67.909857 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -200.889970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.889970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.604262 (E_RNA) where: Base-Base interactions energy: -147.286 where: short stacking energy: -63.217 Base-Backbone interact. energy: 0.366 local terms energy: -57.684128 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -181.178874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.178874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.979884 (E_RNA) where: Base-Base interactions energy: -124.518 where: short stacking energy: -52.947 Base-Backbone interact. energy: 0.417 local terms energy: -63.878020 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 6.801 (S_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: -133.888312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.888312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.291561 (E_RNA) where: Base-Base interactions energy: -88.619 where: short stacking energy: -36.845 Base-Backbone interact. energy: -0.218 local terms energy: -51.455068 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -315.851659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.851659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.043191 (E_RNA) where: Base-Base interactions energy: -228.542 where: short stacking energy: -90.804 Base-Backbone interact. energy: 0.165 local terms energy: -87.667055 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -20.068 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: 6 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -275.204846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.204846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.011532 (E_RNA) where: Base-Base interactions energy: -187.108 where: short stacking energy: -70.088 Base-Backbone interact. energy: -0.339 local terms energy: -88.564094 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -288.639779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.639779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.804761 (E_RNA) where: Base-Base interactions energy: -217.894 where: short stacking energy: -75.010 Base-Backbone interact. energy: -1.676 local terms energy: -72.235657 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -274.125343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.125343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.295367 (E_RNA) where: Base-Base interactions energy: -201.664 where: short stacking energy: -75.127 Base-Backbone interact. energy: -1.789 local terms energy: -70.842254 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -235.613298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.613298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.365950 (E_RNA) where: Base-Base interactions energy: -174.896 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.411 local terms energy: -66.059294 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 5.753 (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: 5 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -194.670461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.670461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.858952 (E_RNA) where: Base-Base interactions energy: -128.418 where: short stacking energy: -48.019 Base-Backbone interact. energy: -0.115 local terms energy: -71.325366 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -162.211917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.211917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.663261 (E_RNA) where: Base-Base interactions energy: -120.775 where: short stacking energy: -36.783 Base-Backbone interact. energy: -1.176 local terms energy: -45.712460 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: 0.279 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -166.398094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.398094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.099298 (E_RNA) where: Base-Base interactions energy: -114.783 where: short stacking energy: -47.715 Base-Backbone interact. energy: 1.160 local terms energy: -62.476051 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -329.633830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.633830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.723104 (E_RNA) where: Base-Base interactions energy: -241.903 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.631 local terms energy: -87.189558 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -282.951974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.951974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.632191 (E_RNA) where: Base-Base interactions energy: -198.826 where: short stacking energy: -74.553 Base-Backbone interact. energy: -1.015 local terms energy: -83.791827 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -285.182995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.182995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.488826 (E_RNA) where: Base-Base interactions energy: -200.687 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.531 local terms energy: -86.270518 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -273.167968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.167968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.518762 (E_RNA) where: Base-Base interactions energy: -204.490 where: short stacking energy: -71.063 Base-Backbone interact. energy: -1.326 local terms energy: -67.702008 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -224.335490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.335490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.057690 (E_RNA) where: Base-Base interactions energy: -168.979 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.789 local terms energy: -70.289978 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 15.722 (S_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: 36 Temperature: 1.221429 Total energy: -202.020780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.020780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.411924 (E_RNA) where: Base-Base interactions energy: -140.400 where: short stacking energy: -52.386 Base-Backbone interact. energy: -0.034 local terms energy: -63.978180 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -174.700722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.700722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.934318 (E_RNA) where: Base-Base interactions energy: -115.866 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.533 local terms energy: -64.535196 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -9.864 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -176.576416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.576416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.145599 (E_RNA) where: Base-Base interactions energy: -128.244 where: short stacking energy: -48.346 Base-Backbone interact. energy: -1.282 local terms energy: -48.620186 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -327.829344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.829344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.017781 (E_RNA) where: Base-Base interactions energy: -224.118 where: short stacking energy: -84.179 Base-Backbone interact. energy: -0.822 local terms energy: -103.077822 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -22.050 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: 2 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -302.928045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.928045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.664997 (E_RNA) where: Base-Base interactions energy: -215.743 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.473 local terms energy: -89.448901 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -266.312157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.312157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.491518 (E_RNA) where: Base-Base interactions energy: -195.068 where: short stacking energy: -72.978 Base-Backbone interact. energy: -1.813 local terms energy: -69.610435 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -271.065132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.065132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.645817 (E_RNA) where: Base-Base interactions energy: -203.505 where: short stacking energy: -66.076 Base-Backbone interact. energy: 0.539 local terms energy: -68.679278 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -225.472153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.472153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.232699 (E_RNA) where: Base-Base interactions energy: -167.690 where: short stacking energy: -66.779 Base-Backbone interact. energy: -1.140 local terms energy: -70.402741 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 13.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -219.936617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.936617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.082445 (E_RNA) where: Base-Base interactions energy: -144.742 where: short stacking energy: -61.451 Base-Backbone interact. energy: 1.222 local terms energy: -77.562541 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -168.258849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.258849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.503836 (E_RNA) where: Base-Base interactions energy: -121.343 where: short stacking energy: -42.054 Base-Backbone interact. energy: 2.168 local terms energy: -55.328825 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 6.245 (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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -208.456388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.456388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.635860 (E_RNA) where: Base-Base interactions energy: -145.561 where: short stacking energy: -47.892 Base-Backbone interact. energy: -0.612 local terms energy: -62.463136 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -337.202767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.202767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.204825 (E_RNA) where: Base-Base interactions energy: -242.526 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.238 local terms energy: -94.441752 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -287.666658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.666658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.622752 (E_RNA) where: Base-Base interactions energy: -216.065 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.970 local terms energy: -73.588215 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -5.025 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -276.407162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.407162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.794038 (E_RNA) where: Base-Base interactions energy: -201.716 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.947 local terms energy: -74.130942 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -253.420295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.420295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.872159 (E_RNA) where: Base-Base interactions energy: -183.094 where: short stacking energy: -65.518 Base-Backbone interact. energy: -0.420 local terms energy: -70.357425 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -228.410566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.410566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.143301 (E_RNA) where: Base-Base interactions energy: -159.087 where: short stacking energy: -60.562 Base-Backbone interact. energy: -1.358 local terms energy: -71.698238 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 3.733 (S_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: 38 Temperature: 1.221429 Total energy: -227.547160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.547160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.630502 (E_RNA) where: Base-Base interactions energy: -158.558 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.636 local terms energy: -68.436135 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -209.338750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.338750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.863086 (E_RNA) where: Base-Base interactions energy: -150.650 where: short stacking energy: -57.831 Base-Backbone interact. energy: -0.429 local terms energy: -58.784065 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -5.779 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -169.857331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.857331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.457631 (E_RNA) where: Base-Base interactions energy: -125.701 where: short stacking energy: -48.624 Base-Backbone interact. energy: 2.414 local terms energy: -57.170490 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -2.706 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -333.942335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.942335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.947247 (E_RNA) where: Base-Base interactions energy: -236.049 where: short stacking energy: -93.634 Base-Backbone interact. energy: -0.221 local terms energy: -97.677000 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -286.219808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.219808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.981570 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.612 local terms energy: -80.033029 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -274.959045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.959045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.201435 (E_RNA) where: Base-Base interactions energy: -196.652 where: short stacking energy: -78.106 Base-Backbone interact. energy: -1.299 local terms energy: -77.251054 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -250.924780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.924780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.245972 (E_RNA) where: Base-Base interactions energy: -188.341 where: short stacking energy: -74.241 Base-Backbone interact. energy: -0.649 local terms energy: -63.256764 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -7.328 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -233.887528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.887528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.566497 (E_RNA) where: Base-Base interactions energy: -167.524 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.311 local terms energy: -71.731260 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 5.679 (S_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: 39 Temperature: 1.221429 Total energy: -240.688644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.688644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.072735 (E_RNA) where: Base-Base interactions energy: -177.692 where: short stacking energy: -69.734 Base-Backbone interact. energy: -0.246 local terms energy: -63.135237 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -10.511 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: 7 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -211.870580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.870580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.202451 (E_RNA) where: Base-Base interactions energy: -152.447 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.335 local terms energy: -59.420863 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -4.914 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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -186.630590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.630590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.287659 (E_RNA) where: Base-Base interactions energy: -126.912 where: short stacking energy: -48.680 Base-Backbone interact. energy: -1.229 local terms energy: -70.145870 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 11.657 (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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -339.446811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.446811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.666652 (E_RNA) where: Base-Base interactions energy: -249.440 where: short stacking energy: -96.309 Base-Backbone interact. energy: -0.260 local terms energy: -89.966659 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -24.409 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -294.015056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.015056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.280405 (E_RNA) where: Base-Base interactions energy: -212.462 where: short stacking energy: -88.103 Base-Backbone interact. energy: -0.514 local terms energy: -85.303735 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -272.793812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.793812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.757871 (E_RNA) where: Base-Base interactions energy: -195.580 where: short stacking energy: -64.978 Base-Backbone interact. energy: -1.241 local terms energy: -76.937239 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -281.988116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.988116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.281631 (E_RNA) where: Base-Base interactions energy: -199.426 where: short stacking energy: -82.636 Base-Backbone interact. energy: -0.595 local terms energy: -82.260929 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -250.292641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.292641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.514691 (E_RNA) where: Base-Base interactions energy: -170.840 where: short stacking energy: -65.577 Base-Backbone interact. energy: -0.415 local terms energy: -79.259580 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -223.318242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.318242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.327978 (E_RNA) where: Base-Base interactions energy: -157.168 where: short stacking energy: -54.930 Base-Backbone interact. energy: -1.022 local terms energy: -76.137730 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -205.572469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.572469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.432744 (E_RNA) where: Base-Base interactions energy: -160.188 where: short stacking energy: -54.382 Base-Backbone interact. energy: -1.256 local terms energy: -44.989420 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -9.440 flat angles C4'-P-C4' energy: -6.430 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -179.399326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.399326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.366880 (E_RNA) where: Base-Base interactions energy: -124.883 where: short stacking energy: -42.643 Base-Backbone interact. energy: -1.179 local terms energy: -57.304908 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 3.968 (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: 41 Temperature: 0.900000 Total energy: -338.612779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.612779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.992937 (E_RNA) where: Base-Base interactions energy: -250.936 where: short stacking energy: -98.148 Base-Backbone interact. energy: -0.322 local terms energy: -87.735129 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -297.234504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.234504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.435031 (E_RNA) where: Base-Base interactions energy: -210.344 where: short stacking energy: -83.091 Base-Backbone interact. energy: -0.053 local terms energy: -89.038327 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -266.427769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.427769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.154917 (E_RNA) where: Base-Base interactions energy: -199.062 where: short stacking energy: -64.912 Base-Backbone interact. energy: -0.437 local terms energy: -67.655683 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -279.261046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.261046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.543699 (E_RNA) where: Base-Base interactions energy: -199.858 where: short stacking energy: -77.251 Base-Backbone interact. energy: 0.078 local terms energy: -79.763743 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -246.233851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.233851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.329248 (E_RNA) where: Base-Base interactions energy: -173.223 where: short stacking energy: -61.938 Base-Backbone interact. energy: -0.597 local terms energy: -72.509890 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -208.559768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.559768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.307843 (E_RNA) where: Base-Base interactions energy: -137.924 where: short stacking energy: -50.959 Base-Backbone interact. energy: -0.132 local terms energy: -78.251870 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -8.123 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: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -211.111924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.111924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.243377 (E_RNA) where: Base-Base interactions energy: -156.741 where: short stacking energy: -63.405 Base-Backbone interact. energy: -0.046 local terms energy: -56.456197 where: bonds (distance) C4'-P energy: -3.407 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 2.131 (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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -169.550901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.550901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.947600 (E_RNA) where: Base-Base interactions energy: -124.579 where: short stacking energy: -50.076 Base-Backbone interact. energy: -1.822 local terms energy: -49.546692 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -9.346 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -340.748319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.748319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.767472 (E_RNA) where: Base-Base interactions energy: -251.705 where: short stacking energy: -97.678 Base-Backbone interact. energy: -0.453 local terms energy: -88.609836 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -22.670 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: 2 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -291.611336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.611336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.315351 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -76.014 Base-Backbone interact. energy: 2.542 local terms energy: -94.975838 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. 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: -268.000530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.000530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.158796 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -63.100 Base-Backbone interact. energy: -0.492 local terms energy: -75.462625 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -12.244 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: 4 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -267.307314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.307314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.603640 (E_RNA) where: Base-Base interactions energy: -203.127 where: short stacking energy: -62.738 Base-Backbone interact. energy: -0.213 local terms energy: -64.263723 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -7.643 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -218.528841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.528841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.068303 (E_RNA) where: Base-Base interactions energy: -146.603 where: short stacking energy: -53.316 Base-Backbone interact. energy: -1.318 local terms energy: -79.146503 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -237.433322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.433322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.227453 (E_RNA) where: Base-Base interactions energy: -168.880 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.068 local terms energy: -69.278993 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -220.480580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.480580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.628986 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -51.092 Base-Backbone interact. energy: -0.350 local terms energy: -61.924112 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -9.119 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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -170.046324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.046324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.455567 (E_RNA) where: Base-Base interactions energy: -114.942 where: short stacking energy: -45.801 Base-Backbone interact. energy: -0.183 local terms energy: -60.330929 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -2.373 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -334.333946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.333946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.397501 (E_RNA) where: Base-Base interactions energy: -248.754 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.218 local terms energy: -85.426308 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -279.506372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.506372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.809625 (E_RNA) where: Base-Base interactions energy: -196.092 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.625 local terms energy: -89.092615 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -272.078280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.078280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.278947 (E_RNA) where: Base-Base interactions energy: -198.647 where: short stacking energy: -73.419 Base-Backbone interact. energy: -0.493 local terms energy: -73.138157 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -11.494 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: 4 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -243.097538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.097538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.803719 (E_RNA) where: Base-Base interactions energy: -180.190 where: short stacking energy: -64.255 Base-Backbone interact. energy: 0.059 local terms energy: -63.672600 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -203.027040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.027040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.683835 (E_RNA) where: Base-Base interactions energy: -143.152 where: short stacking energy: -51.368 Base-Backbone interact. energy: -0.977 local terms energy: -65.553947 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -238.518070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.518070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.841240 (E_RNA) where: Base-Base interactions energy: -166.949 where: short stacking energy: -61.056 Base-Backbone interact. energy: -0.923 local terms energy: -70.968466 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -2.727 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: 43 Temperature: 1.285714 Total energy: -222.779370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.779370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.729278 (E_RNA) where: Base-Base interactions energy: -154.982 where: short stacking energy: -51.912 Base-Backbone interact. energy: 0.053 local terms energy: -69.800633 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 1.950 (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: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -192.885887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.885887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.258820 (E_RNA) where: Base-Base interactions energy: -139.295 where: short stacking energy: -45.844 Base-Backbone interact. energy: 0.321 local terms energy: -55.284978 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -339.284560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.284560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.362404 (E_RNA) where: Base-Base interactions energy: -243.713 where: short stacking energy: -96.745 Base-Backbone interact. energy: -0.743 local terms energy: -94.906300 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -25.545 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: 2 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -288.391441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.391441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.505986 (E_RNA) where: Base-Base interactions energy: -198.462 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.669 local terms energy: -92.374768 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -286.715567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.715567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.810913 (E_RNA) where: Base-Base interactions energy: -199.451 where: short stacking energy: -72.628 Base-Backbone interact. energy: 0.038 local terms energy: -87.398017 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -243.387568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.387568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.188866 (E_RNA) where: Base-Base interactions energy: -170.997 where: short stacking energy: -52.575 Base-Backbone interact. energy: -0.246 local terms energy: -72.945475 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -260.285720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.285720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.371686 (E_RNA) where: Base-Base interactions energy: -187.558 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.428 local terms energy: -72.385233 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -12.923 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: 3 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -206.187015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.187015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.081740 (E_RNA) where: Base-Base interactions energy: -158.917 where: short stacking energy: -49.822 Base-Backbone interact. energy: 0.542 local terms energy: -55.707017 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -222.455214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.455214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.002992 (E_RNA) where: Base-Base interactions energy: -163.726 where: short stacking energy: -51.617 Base-Backbone interact. energy: 0.895 local terms energy: -60.172329 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -9.694 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -198.374839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.374839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.448131 (E_RNA) where: Base-Base interactions energy: -151.191 where: short stacking energy: -50.840 Base-Backbone interact. energy: 2.921 local terms energy: -53.178046 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -348.351723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.351723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.383991 (E_RNA) where: Base-Base interactions energy: -252.676 where: short stacking energy: -100.812 Base-Backbone interact. energy: 0.469 local terms energy: -96.177310 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -23.228 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: 6 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -285.507623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.507623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.006019 (E_RNA) where: Base-Base interactions energy: -198.270 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.296 local terms energy: -87.439954 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -299.474999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.474999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.149578 (E_RNA) where: Base-Base interactions energy: -210.975 where: short stacking energy: -91.663 Base-Backbone interact. energy: -0.459 local terms energy: -89.716076 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -272.591640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.591640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.643004 (E_RNA) where: Base-Base interactions energy: -194.265 where: short stacking energy: -75.320 Base-Backbone interact. energy: 0.311 local terms energy: -78.689719 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -249.967117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.967117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.104893 (E_RNA) where: Base-Base interactions energy: -191.734 where: short stacking energy: -61.451 Base-Backbone interact. energy: -0.536 local terms energy: -57.835384 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -11.551 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: 7 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -230.460026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.460026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.785025 (E_RNA) where: Base-Base interactions energy: -162.010 where: short stacking energy: -56.399 Base-Backbone interact. energy: -0.350 local terms energy: -68.425141 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -8.909 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -218.878619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.878619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.038023 (E_RNA) where: Base-Base interactions energy: -147.732 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.789 local terms energy: -72.517482 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -207.803346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.803346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.211676 (E_RNA) where: Base-Base interactions energy: -150.368 where: short stacking energy: -55.364 Base-Backbone interact. energy: 3.120 local terms energy: -63.964113 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -347.783095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.783095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.833201 (E_RNA) where: Base-Base interactions energy: -251.351 where: short stacking energy: -97.966 Base-Backbone interact. energy: 0.557 local terms energy: -97.039019 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -288.947800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.947800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.117152 (E_RNA) where: Base-Base interactions energy: -200.996 where: short stacking energy: -78.404 Base-Backbone interact. energy: -0.374 local terms energy: -87.746889 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -13.221 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: 2 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -278.857641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.857641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.009882 (E_RNA) where: Base-Base interactions energy: -200.322 where: short stacking energy: -83.303 Base-Backbone interact. energy: 1.675 local terms energy: -82.362910 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -18.040 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -275.496475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.496475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.532992 (E_RNA) where: Base-Base interactions energy: -194.326 where: short stacking energy: -72.296 Base-Backbone interact. energy: -1.230 local terms energy: -79.976953 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -11.176 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: 4 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -237.432853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.432853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.736187 (E_RNA) where: Base-Base interactions energy: -168.519 where: short stacking energy: -62.585 Base-Backbone interact. energy: 0.419 local terms energy: -69.636548 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -12.707 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: 7 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -227.760319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.760319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.230691 (E_RNA) where: Base-Base interactions energy: -162.167 where: short stacking energy: -55.248 Base-Backbone interact. energy: -0.891 local terms energy: -66.172084 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 1.470 (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: 1 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -211.592041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.592041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.745303 (E_RNA) where: Base-Base interactions energy: -144.667 where: short stacking energy: -53.293 Base-Backbone interact. energy: 0.893 local terms energy: -71.970867 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -230.978463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.978463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.612509 (E_RNA) where: Base-Base interactions energy: -160.350 where: short stacking energy: -63.075 Base-Backbone interact. energy: -0.396 local terms energy: -72.867279 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -339.848384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.848384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.911611 (E_RNA) where: Base-Base interactions energy: -253.135 where: short stacking energy: -95.278 Base-Backbone interact. energy: -0.629 local terms energy: -86.147149 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -294.305581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.305581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.405997 (E_RNA) where: Base-Base interactions energy: -214.531 where: short stacking energy: -78.539 Base-Backbone interact. energy: -0.790 local terms energy: -79.084788 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -14.360 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: 2 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -287.061933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.061933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.055573 (E_RNA) where: Base-Base interactions energy: -201.653 where: short stacking energy: -72.905 Base-Backbone interact. energy: -1.392 local terms energy: -87.010597 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. 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: -272.513308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.513308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.540434 (E_RNA) where: Base-Base interactions energy: -191.165 where: short stacking energy: -74.442 Base-Backbone interact. energy: 0.481 local terms energy: -81.857330 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -210.960918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.960918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.823077 (E_RNA) where: Base-Base interactions energy: -138.006 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.726 local terms energy: -76.091677 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -7.251 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -223.654959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.654959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.695978 (E_RNA) where: Base-Base interactions energy: -156.814 where: short stacking energy: -54.452 Base-Backbone interact. energy: -0.217 local terms energy: -69.664683 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 3.041 (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: 1 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -192.214941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.214941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.633402 (E_RNA) where: Base-Base interactions energy: -131.204 where: short stacking energy: -51.326 Base-Backbone interact. energy: -0.123 local terms energy: -63.305864 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -211.409095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.409095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.713234 (E_RNA) where: Base-Base interactions energy: -147.450 where: short stacking energy: -59.772 Base-Backbone interact. energy: -0.354 local terms energy: -65.908529 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -5.765 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: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -351.241864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.241864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.264112 (E_RNA) where: Base-Base interactions energy: -250.581 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.276 local terms energy: -100.406501 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -20.226 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: 6 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -283.954992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.954992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.070943 (E_RNA) where: Base-Base interactions energy: -196.389 where: short stacking energy: -68.372 Base-Backbone interact. energy: -0.573 local terms energy: -87.108649 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -274.938421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.938421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.054774 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -73.474 Base-Backbone interact. energy: -0.662 local terms energy: -81.071265 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -281.788843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.788843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.512158 (E_RNA) where: Base-Base interactions energy: -193.099 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.841 local terms energy: -91.572136 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -234.585497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.043147 (E_RNA) where: Base-Base interactions energy: -166.428 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.104 local terms energy: -68.511567 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -217.694456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.694456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.116288 (E_RNA) where: Base-Base interactions energy: -154.290 where: short stacking energy: -54.977 Base-Backbone interact. energy: -0.179 local terms energy: -67.647166 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -7.194 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -209.102942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.102942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.377580 (E_RNA) where: Base-Base interactions energy: -143.052 where: short stacking energy: -55.772 Base-Backbone interact. energy: -0.463 local terms energy: -70.862194 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 5.275 (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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -193.474681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.474681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.977534 (E_RNA) where: Base-Base interactions energy: -135.129 where: short stacking energy: -49.076 Base-Backbone interact. energy: -0.928 local terms energy: -59.920962 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -342.457978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.457978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.522635 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.467 local terms energy: -87.345030 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -23.610 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: 6 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -309.742519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.742519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.798591 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.504 local terms energy: -85.618994 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -17.435 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: 49 Temperature: 1.028571 Total energy: -278.273561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.273561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.464016 (E_RNA) where: Base-Base interactions energy: -196.195 where: short stacking energy: -70.993 Base-Backbone interact. energy: -0.906 local terms energy: -81.363266 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -270.860857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.860857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.896412 (E_RNA) where: Base-Base interactions energy: -199.812 where: short stacking energy: -74.270 Base-Backbone interact. energy: -0.347 local terms energy: -71.737443 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -17.947 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -215.464573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.464573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.080290 (E_RNA) where: Base-Base interactions energy: -148.328 where: short stacking energy: -55.414 Base-Backbone interact. energy: -0.287 local terms energy: -67.464922 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -229.960332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.960332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.313188 (E_RNA) where: Base-Base interactions energy: -161.700 where: short stacking energy: -59.334 Base-Backbone interact. energy: -0.495 local terms energy: -71.118143 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 3.353 (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: 49 Temperature: 1.285714 Total energy: -211.132415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.132415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.973667 (E_RNA) where: Base-Base interactions energy: -144.752 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.175 local terms energy: -73.047104 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -206.319515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.319515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.894496 (E_RNA) where: Base-Base interactions energy: -146.309 where: short stacking energy: -50.694 Base-Backbone interact. energy: -1.112 local terms energy: -62.474064 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -343.295440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.295440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.371823 (E_RNA) where: Base-Base interactions energy: -241.564 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.496 local terms energy: -101.312507 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -24.124 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: 6 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -300.842273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.842273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.926300 (E_RNA) where: Base-Base interactions energy: -221.964 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.886 local terms energy: -78.076495 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -13.811 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: 5 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -271.420407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.420407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.569367 (E_RNA) where: Base-Base interactions energy: -186.222 where: short stacking energy: -64.280 Base-Backbone interact. energy: 0.492 local terms energy: -85.839336 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -278.272529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.272529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.505958 (E_RNA) where: Base-Base interactions energy: -187.098 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.188 local terms energy: -94.219779 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 3.233 (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: 3 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -221.790399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.790399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.913024 (E_RNA) where: Base-Base interactions energy: -144.755 where: short stacking energy: -63.313 Base-Backbone interact. energy: -0.530 local terms energy: -79.628245 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 3.123 (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: 7 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -218.772049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.772049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.452484 (E_RNA) where: Base-Base interactions energy: -153.363 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.469 local terms energy: -65.619996 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -215.422122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.422122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.840436 (E_RNA) where: Base-Base interactions energy: -151.059 where: short stacking energy: -65.830 Base-Backbone interact. energy: -1.985 local terms energy: -65.796185 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -194.590903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.590903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.612628 (E_RNA) where: Base-Base interactions energy: -144.706 where: short stacking energy: -60.746 Base-Backbone interact. energy: 2.119 local terms energy: -57.025938 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -339.475268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.475268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.514078 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -97.600 Base-Backbone interact. energy: -0.411 local terms energy: -99.441474 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -25.644 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: 51 Temperature: 0.964286 Total energy: -304.034181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.034181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.055700 (E_RNA) where: Base-Base interactions energy: -218.026 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.325 local terms energy: -85.704579 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -276.208070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.208070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.444026 (E_RNA) where: Base-Base interactions energy: -197.855 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.471 local terms energy: -78.117915 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -261.887324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.887324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.305089 (E_RNA) where: Base-Base interactions energy: -183.900 where: short stacking energy: -75.544 Base-Backbone interact. energy: 0.208 local terms energy: -80.613920 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -3.654 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -254.252935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.252935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.084648 (E_RNA) where: Base-Base interactions energy: -178.040 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.206 local terms energy: -77.838516 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. 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: -224.720175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.720175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.092464 (E_RNA) where: Base-Base interactions energy: -149.820 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.710 local terms energy: -77.562486 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -221.539914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.539914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.319037 (E_RNA) where: Base-Base interactions energy: -159.241 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.383 local terms energy: -62.694929 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: 1.637 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -177.614263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.614263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.622058 (E_RNA) where: Base-Base interactions energy: -131.504 where: short stacking energy: -41.634 Base-Backbone interact. energy: -1.512 local terms energy: -46.605265 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -337.390952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.390952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.458023 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -98.183 Base-Backbone interact. energy: -0.434 local terms energy: -91.684949 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -311.594309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.594309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.638442 (E_RNA) where: Base-Base interactions energy: -234.018 where: short stacking energy: -83.741 Base-Backbone interact. energy: -0.035 local terms energy: -77.586170 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -16.604 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: 2 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -275.424295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.424295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.682262 (E_RNA) where: Base-Base interactions energy: -189.727 where: short stacking energy: -74.237 Base-Backbone interact. energy: -0.270 local terms energy: -87.685125 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -265.778643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.778643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.867862 (E_RNA) where: Base-Base interactions energy: -183.013 where: short stacking energy: -65.671 Base-Backbone interact. energy: -0.461 local terms energy: -82.393147 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -14.340 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: 52 Temperature: 1.157143 Total energy: -221.422578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.422578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.598464 (E_RNA) where: Base-Base interactions energy: -149.102 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.973 local terms energy: -72.523289 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -14.332 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -231.609636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.609636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.316148 (E_RNA) where: Base-Base interactions energy: -158.619 where: short stacking energy: -71.296 Base-Backbone interact. energy: -0.379 local terms energy: -79.317355 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -221.912132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.912132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.369929 (E_RNA) where: Base-Base interactions energy: -151.683 where: short stacking energy: -57.352 Base-Backbone interact. energy: -0.422 local terms energy: -71.264789 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -183.207244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.207244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.112709 (E_RNA) where: Base-Base interactions energy: -120.221 where: short stacking energy: -39.399 Base-Backbone interact. energy: 2.840 local terms energy: -69.732311 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -341.422461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.422461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.466205 (E_RNA) where: Base-Base interactions energy: -247.517 where: short stacking energy: -100.082 Base-Backbone interact. energy: -0.374 local terms energy: -93.576056 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -24.760 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: 6 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -324.286172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.286172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.557168 (E_RNA) where: Base-Base interactions energy: -225.146 where: short stacking energy: -90.209 Base-Backbone interact. energy: -0.935 local terms energy: -98.477016 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -25.724 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -271.619755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.619755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.068109 (E_RNA) where: Base-Base interactions energy: -186.366 where: short stacking energy: -68.374 Base-Backbone interact. energy: -0.951 local terms energy: -86.750668 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -269.689284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.689284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.928071 (E_RNA) where: Base-Base interactions energy: -191.953 where: short stacking energy: -66.795 Base-Backbone interact. energy: -0.625 local terms energy: -77.350322 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -224.820658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.820658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.827732 (E_RNA) where: Base-Base interactions energy: -158.925 where: short stacking energy: -60.110 Base-Backbone interact. energy: -0.470 local terms energy: -68.432702 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -234.144243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.144243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.443548 (E_RNA) where: Base-Base interactions energy: -165.014 where: short stacking energy: -62.475 Base-Backbone interact. energy: -0.227 local terms energy: -69.202907 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -6.154 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -214.754797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.754797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.140808 (E_RNA) where: Base-Base interactions energy: -143.599 where: short stacking energy: -56.025 Base-Backbone interact. energy: -2.147 local terms energy: -74.395276 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -217.400761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.400761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.179859 (E_RNA) where: Base-Base interactions energy: -151.789 where: short stacking energy: -66.015 Base-Backbone interact. energy: -0.645 local terms energy: -66.745137 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 1.779 (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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -331.955357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.955357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.955357 (E_RNA) where: Base-Base interactions energy: -236.924 where: short stacking energy: -96.673 Base-Backbone interact. energy: 0.039 local terms energy: -95.070352 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: -0.000 (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: 54 Temperature: 0.964286 Total energy: -330.175094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.175094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.352102 (E_RNA) where: Base-Base interactions energy: -236.006 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.575 local terms energy: -93.771665 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -284.548478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.548478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.127889 (E_RNA) where: Base-Base interactions energy: -201.055 where: short stacking energy: -87.719 Base-Backbone interact. energy: -1.109 local terms energy: -84.963980 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. 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: -264.183337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.183337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.321741 (E_RNA) where: Base-Base interactions energy: -188.946 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.658 local terms energy: -74.718421 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -11.508 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: 54 Temperature: 1.157143 Total energy: -262.395371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.395371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.629976 (E_RNA) where: Base-Base interactions energy: -185.391 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.338 local terms energy: -76.900279 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -233.752997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.752997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.464616 (E_RNA) where: Base-Base interactions energy: -158.648 where: short stacking energy: -58.001 Base-Backbone interact. energy: -0.435 local terms energy: -76.381267 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -203.399748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.399748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.635069 (E_RNA) where: Base-Base interactions energy: -136.102 where: short stacking energy: -50.080 Base-Backbone interact. energy: -0.287 local terms energy: -70.246113 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -212.774984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.774984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.077291 (E_RNA) where: Base-Base interactions energy: -147.875 where: short stacking energy: -50.936 Base-Backbone interact. energy: -0.110 local terms energy: -66.092060 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -325.020920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.020920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.070113 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -92.638 Base-Backbone interact. energy: -1.162 local terms energy: -93.721500 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -26.084 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: 55 Temperature: 0.964286 Total energy: -325.272515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.272515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.436860 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.890 local terms energy: -94.305121 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -22.899 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: 2 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -286.048560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.048560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.513510 (E_RNA) where: Base-Base interactions energy: -195.573 where: short stacking energy: -82.769 Base-Backbone interact. energy: -2.117 local terms energy: -90.823110 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. 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: -279.509018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.509018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.711240 (E_RNA) where: Base-Base interactions energy: -193.053 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.837 local terms energy: -85.821606 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -261.280941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.280941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.875801 (E_RNA) where: Base-Base interactions energy: -186.097 where: short stacking energy: -66.419 Base-Backbone interact. energy: -0.521 local terms energy: -75.258658 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -5.686 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: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -237.078310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.078310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.587534 (E_RNA) where: Base-Base interactions energy: -152.748 where: short stacking energy: -50.865 Base-Backbone interact. energy: -0.054 local terms energy: -84.785254 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -205.141995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.141995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.076221 (E_RNA) where: Base-Base interactions energy: -140.863 where: short stacking energy: -60.279 Base-Backbone interact. energy: 1.085 local terms energy: -67.298214 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 1.934 (S_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: -235.951510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.951510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.090381 (E_RNA) where: Base-Base interactions energy: -161.475 where: short stacking energy: -60.466 Base-Backbone interact. energy: 2.067 local terms energy: -78.683070 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -327.047730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.047730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.170717 (E_RNA) where: Base-Base interactions energy: -231.708 where: short stacking energy: -101.553 Base-Backbone interact. energy: -0.372 local terms energy: -95.090323 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -24.949 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: 8 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -324.221919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.221919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.296708 (E_RNA) where: Base-Base interactions energy: -239.683 where: short stacking energy: -83.449 Base-Backbone interact. energy: 1.762 local terms energy: -86.375242 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -18.660 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: 2 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -273.980308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.980308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.807633 (E_RNA) where: Base-Base interactions energy: -196.495 where: short stacking energy: -78.422 Base-Backbone interact. energy: -1.008 local terms energy: -78.304777 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. 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: -276.464405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.464405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.789489 (E_RNA) where: Base-Base interactions energy: -193.099 where: short stacking energy: -61.405 Base-Backbone interact. energy: -0.489 local terms energy: -83.202060 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -236.825631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.825631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.879821 (E_RNA) where: Base-Base interactions energy: -162.409 where: short stacking energy: -63.657 Base-Backbone interact. energy: -0.902 local terms energy: -78.568986 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -255.460799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.460799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.563762 (E_RNA) where: Base-Base interactions energy: -187.916 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.726 local terms energy: -66.922172 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -241.257665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.257665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.748429 (E_RNA) where: Base-Base interactions energy: -169.984 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.374 local terms energy: -73.389865 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -184.640355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.640355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.040210 (E_RNA) where: Base-Base interactions energy: -126.740 where: short stacking energy: -49.070 Base-Backbone interact. energy: -0.530 local terms energy: -64.770860 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 7.400 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -332.570025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.570025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.620757 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.477 local terms energy: -102.670354 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -27.125 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: 57 Temperature: 0.964286 Total energy: -327.709588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.709588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.734160 (E_RNA) where: Base-Base interactions energy: -238.837 where: short stacking energy: -82.352 Base-Backbone interact. energy: -0.306 local terms energy: -88.591532 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -275.939428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.939428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.754590 (E_RNA) where: Base-Base interactions energy: -199.804 where: short stacking energy: -80.122 Base-Backbone interact. energy: -0.133 local terms energy: -77.816769 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -267.348397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.348397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.352271 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.277 local terms energy: -79.954689 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -14.462 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: 4 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -229.149436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.149436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.118349 (E_RNA) where: Base-Base interactions energy: -151.421 where: short stacking energy: -67.497 Base-Backbone interact. energy: -0.210 local terms energy: -80.487140 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -250.731024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.731024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.800036 (E_RNA) where: Base-Base interactions energy: -171.131 where: short stacking energy: -55.074 Base-Backbone interact. energy: -0.288 local terms energy: -79.381492 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -12.010 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: 1 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -246.615032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.615032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.077885 (E_RNA) where: Base-Base interactions energy: -175.296 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.775 local terms energy: -71.006717 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -173.810372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.810372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.350248 (E_RNA) where: Base-Base interactions energy: -121.560 where: short stacking energy: -42.712 Base-Backbone interact. energy: -1.171 local terms energy: -58.619479 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -330.437218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.437218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.489685 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -97.736 Base-Backbone interact. energy: -0.748 local terms energy: -88.246447 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -317.706863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.706863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.897308 (E_RNA) where: Base-Base interactions energy: -233.523 where: short stacking energy: -91.310 Base-Backbone interact. energy: -0.815 local terms energy: -83.559401 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -266.234021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.234021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.754526 (E_RNA) where: Base-Base interactions energy: -190.269 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.136 local terms energy: -76.349696 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -16.712 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -257.167260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.167260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.784845 (E_RNA) where: Base-Base interactions energy: -179.729 where: short stacking energy: -72.873 Base-Backbone interact. energy: -0.020 local terms energy: -79.036053 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 1.618 (S_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: 58 Temperature: 1.157143 Total energy: -256.450393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.450393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589605 (E_RNA) where: Base-Base interactions energy: -182.602 where: short stacking energy: -65.362 Base-Backbone interact. energy: 0.106 local terms energy: -74.094062 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -216.162778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.162778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.666427 (E_RNA) where: Base-Base interactions energy: -144.966 where: short stacking energy: -61.558 Base-Backbone interact. energy: -0.592 local terms energy: -76.108545 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -243.323168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.323168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.455230 (E_RNA) where: Base-Base interactions energy: -165.876 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.313 local terms energy: -77.266195 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -194.702624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.702624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.483764 (E_RNA) where: Base-Base interactions energy: -131.992 where: short stacking energy: -54.274 Base-Backbone interact. energy: -1.291 local terms energy: -64.201662 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -331.954656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.954656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.020550 (E_RNA) where: Base-Base interactions energy: -234.439 where: short stacking energy: -94.800 Base-Backbone interact. energy: -0.616 local terms energy: -96.965871 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -318.741022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.741022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.875532 (E_RNA) where: Base-Base interactions energy: -234.091 where: short stacking energy: -80.549 Base-Backbone interact. energy: -1.022 local terms energy: -83.762273 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -19.068 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: 7 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -279.313676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.313676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.424807 (E_RNA) where: Base-Base interactions energy: -205.059 where: short stacking energy: -75.694 Base-Backbone interact. energy: 2.545 local terms energy: -76.911404 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -15.656 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: 59 Temperature: 1.092857 Total energy: -276.133814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.133814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.844433 (E_RNA) where: Base-Base interactions energy: -190.892 where: short stacking energy: -71.699 Base-Backbone interact. energy: -0.155 local terms energy: -86.797101 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -254.712389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.712389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.928528 (E_RNA) where: Base-Base interactions energy: -184.504 where: short stacking energy: -69.819 Base-Backbone interact. energy: -0.464 local terms energy: -69.960559 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -3.140 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -245.559997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.559997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.694212 (E_RNA) where: Base-Base interactions energy: -179.081 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.956 local terms energy: -65.656836 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -10.162 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: 4 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -208.229929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.229929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.807822 (E_RNA) where: Base-Base interactions energy: -143.497 where: short stacking energy: -52.209 Base-Backbone interact. energy: -0.676 local terms energy: -71.635214 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 7.578 (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: 59 Temperature: 1.350000 Total energy: -219.529410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.529410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.740791 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -57.079 Base-Backbone interact. energy: -0.699 local terms energy: -66.648275 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -15.311 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: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -338.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.787366 (E_RNA) where: Base-Base interactions energy: -243.705 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.888 local terms energy: -94.194298 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -331.841459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.841459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.980646 (E_RNA) where: Base-Base interactions energy: -226.583 where: short stacking energy: -90.443 Base-Backbone interact. energy: -0.414 local terms energy: -104.983426 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -24.500 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: 2 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -277.904569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.904569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.824968 (E_RNA) where: Base-Base interactions energy: -188.196 where: short stacking energy: -70.479 Base-Backbone interact. energy: -0.276 local terms energy: -91.353819 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. 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: -267.482188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.482188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.091096 (E_RNA) where: Base-Base interactions energy: -193.191 where: short stacking energy: -72.154 Base-Backbone interact. energy: 2.318 local terms energy: -77.218934 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -273.632942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.632942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.777754 (E_RNA) where: Base-Base interactions energy: -188.442 where: short stacking energy: -75.581 Base-Backbone interact. energy: -0.399 local terms energy: -84.936599 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -249.441541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.441541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.821492 (E_RNA) where: Base-Base interactions energy: -177.240 where: short stacking energy: -71.339 Base-Backbone interact. energy: 0.221 local terms energy: -72.802515 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -14.381 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -211.020989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.020989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.469871 (E_RNA) where: Base-Base interactions energy: -137.288 where: short stacking energy: -57.919 Base-Backbone interact. energy: -0.611 local terms energy: -79.571121 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -175.942072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.942072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.792866 (E_RNA) where: Base-Base interactions energy: -118.045 where: short stacking energy: -43.049 Base-Backbone interact. energy: 0.615 local terms energy: -65.362905 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. 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: -340.679434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.679434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.734370 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -96.751 Base-Backbone interact. energy: 0.524 local terms energy: -92.766968 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -317.954246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.954246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.000156 (E_RNA) where: Base-Base interactions energy: -220.483 where: short stacking energy: -89.523 Base-Backbone interact. energy: -0.149 local terms energy: -97.367571 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -24.987 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: 2 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -254.066125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.066125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.849931 (E_RNA) where: Base-Base interactions energy: -177.317 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.910 local terms energy: -77.622978 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -13.515 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -286.534706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.534706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.575994 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -78.303 Base-Backbone interact. energy: 0.508 local terms energy: -85.298962 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -19.409 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: 61 Temperature: 1.157143 Total energy: -250.447382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.447382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.559689 (E_RNA) where: Base-Base interactions energy: -172.212 where: short stacking energy: -60.872 Base-Backbone interact. energy: -0.524 local terms energy: -77.824161 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -250.973356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.973356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.322760 (E_RNA) where: Base-Base interactions energy: -177.920 where: short stacking energy: -67.169 Base-Backbone interact. energy: 0.118 local terms energy: -73.521335 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -206.213292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.213292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.112267 (E_RNA) where: Base-Base interactions energy: -143.403 where: short stacking energy: -48.993 Base-Backbone interact. energy: -0.271 local terms energy: -69.438949 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 6.899 (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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -182.784126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.784126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.209361 (E_RNA) where: Base-Base interactions energy: -151.665 where: short stacking energy: -57.394 Base-Backbone interact. energy: 1.762 local terms energy: -46.306540 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 13.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -332.044563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.044563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.153916 (E_RNA) where: Base-Base interactions energy: -245.389 where: short stacking energy: -97.212 Base-Backbone interact. energy: 3.912 local terms energy: -90.676280 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -21.492 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: 6 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -322.949019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.949019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.961216 (E_RNA) where: Base-Base interactions energy: -229.414 where: short stacking energy: -92.782 Base-Backbone interact. energy: 0.347 local terms energy: -93.893604 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -25.261 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: 62 Temperature: 1.028571 Total energy: -279.957288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.957288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.025526 (E_RNA) where: Base-Base interactions energy: -196.287 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.674 local terms energy: -83.063991 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -286.025232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.025232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.745147 (E_RNA) where: Base-Base interactions energy: -196.263 where: short stacking energy: -86.548 Base-Backbone interact. energy: -2.230 local terms energy: -90.252670 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -261.624543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.624543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.679736 (E_RNA) where: Base-Base interactions energy: -175.117 where: short stacking energy: -75.575 Base-Backbone interact. energy: -0.253 local terms energy: -86.310041 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -237.742248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.742248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.869170 (E_RNA) where: Base-Base interactions energy: -170.983 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.381 local terms energy: -66.504906 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -10.382 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: 4 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -183.608368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.608368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652264 (E_RNA) where: Base-Base interactions energy: -145.494 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.541 local terms energy: -51.617923 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -9.425 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 14.044 (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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -208.153901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.153901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.958435 (E_RNA) where: Base-Base interactions energy: -150.143 where: short stacking energy: -48.236 Base-Backbone interact. energy: 0.087 local terms energy: -60.902562 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. 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: -332.923352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.923352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.959065 (E_RNA) where: Base-Base interactions energy: -242.227 where: short stacking energy: -90.344 Base-Backbone interact. energy: 0.199 local terms energy: -90.931194 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -323.215886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.215886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.321774 (E_RNA) where: Base-Base interactions energy: -222.385 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.271 local terms energy: -100.665483 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -24.054 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: 5 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -286.093208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.093208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.152197 (E_RNA) where: Base-Base interactions energy: -199.305 where: short stacking energy: -68.711 Base-Backbone interact. energy: -0.475 local terms energy: -86.372103 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -282.840674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.840674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.466214 (E_RNA) where: Base-Base interactions energy: -194.488 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.286 local terms energy: -89.692113 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -243.680773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.680773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.042184 (E_RNA) where: Base-Base interactions energy: -162.728 where: short stacking energy: -69.533 Base-Backbone interact. energy: -1.023 local terms energy: -82.291816 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -215.937333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.937333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.203338 (E_RNA) where: Base-Base interactions energy: -154.833 where: short stacking energy: -57.912 Base-Backbone interact. energy: -1.333 local terms energy: -63.036652 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -3.376 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -237.755109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.973350 (E_RNA) where: Base-Base interactions energy: -179.818 where: short stacking energy: -64.889 Base-Backbone interact. energy: -0.240 local terms energy: -57.915403 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -11.522 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: 63 Temperature: 1.350000 Total energy: -182.427983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.427983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.576302 (E_RNA) where: Base-Base interactions energy: -126.648 where: short stacking energy: -43.511 Base-Backbone interact. energy: -0.771 local terms energy: -65.157121 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -330.978506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.978506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.015447 (E_RNA) where: Base-Base interactions energy: -234.801 where: short stacking energy: -96.754 Base-Backbone interact. energy: 1.166 local terms energy: -97.380555 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.878 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: 8 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -327.979850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.979850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.472404 (E_RNA) where: Base-Base interactions energy: -240.461 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.096 local terms energy: -87.916081 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -21.864 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: 64 Temperature: 1.028571 Total energy: -287.989743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.989743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.049707 (E_RNA) where: Base-Base interactions energy: -201.254 where: short stacking energy: -75.774 Base-Backbone interact. energy: -0.609 local terms energy: -86.186160 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -16.707 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: 64 Temperature: 1.092857 Total energy: -262.789927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.789927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.052862 (E_RNA) where: Base-Base interactions energy: -185.938 where: short stacking energy: -79.135 Base-Backbone interact. energy: 0.787 local terms energy: -81.901293 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -214.399871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.399871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.066955 (E_RNA) where: Base-Base interactions energy: -144.127 where: short stacking energy: -55.990 Base-Backbone interact. energy: -0.933 local terms energy: -73.006462 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 3.667 (S_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: 64 Temperature: 1.221429 Total energy: -245.059022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.059022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.145675 (E_RNA) where: Base-Base interactions energy: -183.014 where: short stacking energy: -74.840 Base-Backbone interact. energy: -0.550 local terms energy: -61.581587 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -6.824 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -220.082869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.082869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.756528 (E_RNA) where: Base-Base interactions energy: -156.889 where: short stacking energy: -55.811 Base-Backbone interact. energy: -0.283 local terms energy: -63.585118 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. 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: -203.354940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.354940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.262872 (E_RNA) where: Base-Base interactions energy: -151.204 where: short stacking energy: -54.622 Base-Backbone interact. energy: 0.020 local terms energy: -56.079691 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -4.561 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 3.908 (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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -331.554557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.554557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.682856 (E_RNA) where: Base-Base interactions energy: -235.334 where: short stacking energy: -91.004 Base-Backbone interact. energy: 0.566 local terms energy: -96.915101 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -325.593143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.593143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.676372 (E_RNA) where: Base-Base interactions energy: -234.437 where: short stacking energy: -91.070 Base-Backbone interact. energy: -1.093 local terms energy: -90.146465 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -294.389941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.389941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.409527 (E_RNA) where: Base-Base interactions energy: -204.986 where: short stacking energy: -79.138 Base-Backbone interact. energy: 0.312 local terms energy: -89.736016 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -17.895 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: 2 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -265.865224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.865224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.303098 (E_RNA) where: Base-Base interactions energy: -184.832 where: short stacking energy: -83.205 Base-Backbone interact. energy: -0.309 local terms energy: -85.162205 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -207.486944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.486944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.288673 (E_RNA) where: Base-Base interactions energy: -143.727 where: short stacking energy: -54.952 Base-Backbone interact. energy: -1.245 local terms energy: -69.317299 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -243.013812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.013812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.604779 (E_RNA) where: Base-Base interactions energy: -177.930 where: short stacking energy: -70.586 Base-Backbone interact. energy: -0.401 local terms energy: -65.273987 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -12.703 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -225.818309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.818309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.198328 (E_RNA) where: Base-Base interactions energy: -164.486 where: short stacking energy: -55.041 Base-Backbone interact. energy: -0.175 local terms energy: -61.536746 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -207.358087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.358087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.345949 (E_RNA) where: Base-Base interactions energy: -144.213 where: short stacking energy: -50.302 Base-Backbone interact. energy: 2.080 local terms energy: -70.213343 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -341.397140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.397140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.409676 (E_RNA) where: Base-Base interactions energy: -234.862 where: short stacking energy: -94.818 Base-Backbone interact. energy: -0.613 local terms energy: -105.934152 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -334.452740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.452740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.497270 (E_RNA) where: Base-Base interactions energy: -237.584 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.432 local terms energy: -96.480722 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -22.026 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: 5 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -298.184248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.184248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.265214 (E_RNA) where: Base-Base interactions energy: -218.124 where: short stacking energy: -88.894 Base-Backbone interact. energy: -0.584 local terms energy: -79.556909 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -13.770 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: 2 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -261.866115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.866115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.554563 (E_RNA) where: Base-Base interactions energy: -181.978 where: short stacking energy: -69.867 Base-Backbone interact. energy: -0.761 local terms energy: -82.815623 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -252.350318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.350318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.555141 (E_RNA) where: Base-Base interactions energy: -172.748 where: short stacking energy: -64.655 Base-Backbone interact. energy: -1.719 local terms energy: -78.088367 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -11.290 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: 4 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -203.324926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.324926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004355 (E_RNA) where: Base-Base interactions energy: -139.500 where: short stacking energy: -56.858 Base-Backbone interact. energy: -0.875 local terms energy: -63.629668 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -254.388551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.388551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.548863 (E_RNA) where: Base-Base interactions energy: -179.660 where: short stacking energy: -60.821 Base-Backbone interact. energy: -1.299 local terms energy: -73.590127 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -13.982 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: 66 Temperature: 1.350000 Total energy: -189.762429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.762429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.965316 (E_RNA) where: Base-Base interactions energy: -129.932 where: short stacking energy: -54.450 Base-Backbone interact. energy: -1.447 local terms energy: -66.585552 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -329.416969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.416969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.709917 (E_RNA) where: Base-Base interactions energy: -230.993 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.198 local terms energy: -98.518369 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -323.944877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.944877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.997803 (E_RNA) where: Base-Base interactions energy: -235.391 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.286 local terms energy: -88.321649 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -287.555722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.555722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.638057 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -83.597 Base-Backbone interact. energy: 2.764 local terms energy: -83.564769 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -262.927254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.927254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.085649 (E_RNA) where: Base-Base interactions energy: -192.785 where: short stacking energy: -71.586 Base-Backbone interact. energy: -0.591 local terms energy: -69.709757 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -14.715 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: 2 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -266.980495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.980495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.829599 (E_RNA) where: Base-Base interactions energy: -196.743 where: short stacking energy: -79.557 Base-Backbone interact. energy: -0.772 local terms energy: -71.314795 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -242.155862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.155862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.502190 (E_RNA) where: Base-Base interactions energy: -169.645 where: short stacking energy: -60.353 Base-Backbone interact. energy: -1.123 local terms energy: -71.733399 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -193.124024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.124024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.559471 (E_RNA) where: Base-Base interactions energy: -132.608 where: short stacking energy: -50.454 Base-Backbone interact. energy: 2.258 local terms energy: -71.209445 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -189.672481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.672481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.196529 (E_RNA) where: Base-Base interactions energy: -128.707 where: short stacking energy: -49.350 Base-Backbone interact. energy: -0.347 local terms energy: -68.142096 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 7.524 (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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -328.877960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.877960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.919835 (E_RNA) where: Base-Base interactions energy: -231.167 where: short stacking energy: -99.090 Base-Backbone interact. energy: -0.324 local terms energy: -97.429285 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -23.026 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: 68 Temperature: 0.964286 Total energy: -333.038735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.038735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.128090 (E_RNA) where: Base-Base interactions energy: -241.624 where: short stacking energy: -92.835 Base-Backbone interact. energy: -1.284 local terms energy: -90.220512 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -20.542 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: 68 Temperature: 1.028571 Total energy: -282.472226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.472226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.770491 (E_RNA) where: Base-Base interactions energy: -199.597 where: short stacking energy: -74.670 Base-Backbone interact. energy: -0.354 local terms energy: -82.818721 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -277.477723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.477723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.639066 (E_RNA) where: Base-Base interactions energy: -187.593 where: short stacking energy: -74.235 Base-Backbone interact. energy: -0.556 local terms energy: -89.490008 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -16.430 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: 7 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -252.240812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.240812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.375052 (E_RNA) where: Base-Base interactions energy: -182.540 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.279 local terms energy: -69.556597 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -252.636642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.636642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.659752 (E_RNA) where: Base-Base interactions energy: -184.591 where: short stacking energy: -72.880 Base-Backbone interact. energy: -1.253 local terms energy: -71.815151 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 5.023 (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: 4 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -180.645877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.645877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.685221 (E_RNA) where: Base-Base interactions energy: -121.941 where: short stacking energy: -45.666 Base-Backbone interact. energy: -0.033 local terms energy: -61.711090 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -6.440 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: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -178.271448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.271448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.074762 (E_RNA) where: Base-Base interactions energy: -121.842 where: short stacking energy: -44.993 Base-Backbone interact. energy: 1.096 local terms energy: -64.328895 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 6.803 (S_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: 69 Temperature: 0.900000 Total energy: -331.665373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.665373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.765903 (E_RNA) where: Base-Base interactions energy: -231.509 where: short stacking energy: -92.861 Base-Backbone interact. energy: -0.660 local terms energy: -99.596749 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -25.464 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: 8 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -336.446443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.446443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.560734 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -96.260 Base-Backbone interact. energy: -0.155 local terms energy: -91.760331 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -291.150249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.150249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.510680 (E_RNA) where: Base-Base interactions energy: -212.771 where: short stacking energy: -82.624 Base-Backbone interact. energy: -0.517 local terms energy: -78.222368 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -266.710323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.710323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.936749 (E_RNA) where: Base-Base interactions energy: -179.140 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.548 local terms energy: -87.249108 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -15.027 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: 7 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -253.779495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.779495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.929650 (E_RNA) where: Base-Base interactions energy: -177.948 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.450 local terms energy: -75.531388 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -228.195630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.881072 (E_RNA) where: Base-Base interactions energy: -173.907 where: short stacking energy: -62.715 Base-Backbone interact. energy: -1.230 local terms energy: -56.743764 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -7.414 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -9.300 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -204.776884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.776884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.895233 (E_RNA) where: Base-Base interactions energy: -139.639 where: short stacking energy: -64.640 Base-Backbone interact. energy: -0.283 local terms energy: -76.973481 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 12.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -194.785445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.785445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.422620 (E_RNA) where: Base-Base interactions energy: -141.879 where: short stacking energy: -43.103 Base-Backbone interact. energy: -0.360 local terms energy: -55.183740 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 2.637 (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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -338.779204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.779204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.819552 (E_RNA) where: Base-Base interactions energy: -249.434 where: short stacking energy: -98.505 Base-Backbone interact. energy: 1.881 local terms energy: -91.267003 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -333.520034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.520034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.589204 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -100.452 Base-Backbone interact. energy: 0.763 local terms energy: -95.222006 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -24.333 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: 70 Temperature: 1.028571 Total energy: -273.989907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.989907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.076516 (E_RNA) where: Base-Base interactions energy: -192.955 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.549 local terms energy: -80.572468 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -309.845847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.845847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.916860 (E_RNA) where: Base-Base interactions energy: -230.856 where: short stacking energy: -90.483 Base-Backbone interact. energy: 0.365 local terms energy: -79.425777 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -20.774 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: 70 Temperature: 1.157143 Total energy: -247.631318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.631318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.812825 (E_RNA) where: Base-Base interactions energy: -169.907 where: short stacking energy: -66.668 Base-Backbone interact. energy: -0.588 local terms energy: -77.317888 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -15.790 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: 2 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -233.130585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.130585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.846872 (E_RNA) where: Base-Base interactions energy: -172.170 where: short stacking energy: -69.965 Base-Backbone interact. energy: -0.145 local terms energy: -69.531509 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -208.073881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.073881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.791058 (E_RNA) where: Base-Base interactions energy: -151.967 where: short stacking energy: -48.918 Base-Backbone interact. energy: -0.714 local terms energy: -60.110124 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -10.979 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -197.952127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.952127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.024023 (E_RNA) where: Base-Base interactions energy: -143.804 where: short stacking energy: -49.703 Base-Backbone interact. energy: -0.302 local terms energy: -58.917977 where: bonds (distance) C4'-P energy: -6.962 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -339.724787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.724787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.787895 (E_RNA) where: Base-Base interactions energy: -246.823 where: short stacking energy: -92.442 Base-Backbone interact. energy: 1.648 local terms energy: -94.612946 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -325.918200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.918200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.957609 (E_RNA) where: Base-Base interactions energy: -226.611 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.412 local terms energy: -98.934656 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -24.536 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: 71 Temperature: 1.028571 Total energy: -270.622572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.622572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.840579 (E_RNA) where: Base-Base interactions energy: -184.131 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.438 local terms energy: -86.272083 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -15.144 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: 5 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -295.581728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.581728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.622812 (E_RNA) where: Base-Base interactions energy: -212.743 where: short stacking energy: -79.313 Base-Backbone interact. energy: 0.198 local terms energy: -83.078107 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -17.454 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: 71 Temperature: 1.157143 Total energy: -254.899297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.899297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.016926 (E_RNA) where: Base-Base interactions energy: -177.054 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.773 local terms energy: -77.189794 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -14.091 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: 3 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -235.864444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.864444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.177967 (E_RNA) where: Base-Base interactions energy: -160.924 where: short stacking energy: -55.795 Base-Backbone interact. energy: -0.577 local terms energy: -75.677199 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -215.651032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.651032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.499053 (E_RNA) where: Base-Base interactions energy: -146.966 where: short stacking energy: -49.096 Base-Backbone interact. energy: -0.778 local terms energy: -72.754401 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -216.724651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.724651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.986093 (E_RNA) where: Base-Base interactions energy: -154.978 where: short stacking energy: -55.423 Base-Backbone interact. energy: -0.214 local terms energy: -66.794134 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -7.119 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: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -340.153314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.153314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.266371 (E_RNA) where: Base-Base interactions energy: -246.613 where: short stacking energy: -97.233 Base-Backbone interact. energy: -0.003 local terms energy: -93.651035 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -20.709 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: 6 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -323.214718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.355821 (E_RNA) where: Base-Base interactions energy: -225.319 where: short stacking energy: -90.884 Base-Backbone interact. energy: -1.502 local terms energy: -96.534531 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -301.604022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.604022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.640352 (E_RNA) where: Base-Base interactions energy: -223.411 where: short stacking energy: -86.025 Base-Backbone interact. energy: 3.034 local terms energy: -81.263203 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -267.543922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.543922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.586821 (E_RNA) where: Base-Base interactions energy: -185.144 where: short stacking energy: -67.864 Base-Backbone interact. energy: -1.012 local terms energy: -81.430775 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -264.727443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.727443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.794375 (E_RNA) where: Base-Base interactions energy: -191.683 where: short stacking energy: -70.380 Base-Backbone interact. energy: -0.375 local terms energy: -72.736217 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -229.681650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.681650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.192352 (E_RNA) where: Base-Base interactions energy: -169.245 where: short stacking energy: -56.964 Base-Backbone interact. energy: -0.733 local terms energy: -61.214893 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -214.444908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.444908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.124491 (E_RNA) where: Base-Base interactions energy: -150.296 where: short stacking energy: -57.126 Base-Backbone interact. energy: 0.083 local terms energy: -64.911474 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -189.017688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.017688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.933354 (E_RNA) where: Base-Base interactions energy: -129.387 where: short stacking energy: -52.522 Base-Backbone interact. energy: -0.239 local terms energy: -64.306913 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. 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: -345.613479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.613479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.683193 (E_RNA) where: Base-Base interactions energy: -251.171 where: short stacking energy: -96.399 Base-Backbone interact. energy: 1.026 local terms energy: -95.537504 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -24.058 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: 6 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -316.742782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.742782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.976305 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -83.974 Base-Backbone interact. energy: -0.437 local terms energy: -93.982822 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -312.226819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.226819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.247307 (E_RNA) where: Base-Base interactions energy: -230.443 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.511 local terms energy: -81.293403 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -267.916345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.916345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.928079 (E_RNA) where: Base-Base interactions energy: -189.454 where: short stacking energy: -74.834 Base-Backbone interact. energy: 1.516 local terms energy: -79.990055 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -272.503381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.503381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.865958 (E_RNA) where: Base-Base interactions energy: -189.697 where: short stacking energy: -74.757 Base-Backbone interact. energy: -0.819 local terms energy: -82.350449 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -14.800 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -229.219725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.219725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.492600 (E_RNA) where: Base-Base interactions energy: -164.551 where: short stacking energy: -54.096 Base-Backbone interact. energy: 0.890 local terms energy: -66.831534 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -249.740038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.740038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.863212 (E_RNA) where: Base-Base interactions energy: -175.181 where: short stacking energy: -65.925 Base-Backbone interact. energy: -0.105 local terms energy: -74.577716 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -196.490283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.490283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.478353 (E_RNA) where: Base-Base interactions energy: -144.171 where: short stacking energy: -52.048 Base-Backbone interact. energy: -0.768 local terms energy: -55.538779 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -328.097653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.097653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.139526 (E_RNA) where: Base-Base interactions energy: -223.857 where: short stacking energy: -91.818 Base-Backbone interact. energy: -1.378 local terms energy: -102.904650 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -25.423 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: 74 Temperature: 0.964286 Total energy: -341.250418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.250418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.491882 (E_RNA) where: Base-Base interactions energy: -250.752 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.753 local terms energy: -89.987189 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -315.723492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.723492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.745705 (E_RNA) where: Base-Base interactions energy: -232.331 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.507 local terms energy: -82.907534 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -261.016860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.016860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.194156 (E_RNA) where: Base-Base interactions energy: -178.927 where: short stacking energy: -77.253 Base-Backbone interact. energy: -0.725 local terms energy: -81.542135 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -262.064026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.064026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.156221 (E_RNA) where: Base-Base interactions energy: -182.124 where: short stacking energy: -71.826 Base-Backbone interact. energy: 0.211 local terms energy: -80.242755 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -13.077 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: 74 Temperature: 1.221429 Total energy: -241.897095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.897095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.408183 (E_RNA) where: Base-Base interactions energy: -167.080 where: short stacking energy: -63.972 Base-Backbone interact. energy: -0.567 local terms energy: -76.761549 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -251.619768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.619768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.665646 (E_RNA) where: Base-Base interactions energy: -174.854 where: short stacking energy: -64.652 Base-Backbone interact. energy: 1.653 local terms energy: -78.465330 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -193.478293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.478293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.777050 (E_RNA) where: Base-Base interactions energy: -130.372 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.990 local terms energy: -66.415485 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 4.299 (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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -325.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.240573 (E_RNA) where: Base-Base interactions energy: -232.074 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.476 local terms energy: -92.690661 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -337.828458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.828458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.960500 (E_RNA) where: Base-Base interactions energy: -248.524 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.294 local terms energy: -89.142085 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -24.057 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: 5 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -317.044939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.044939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.153919 (E_RNA) where: Base-Base interactions energy: -222.804 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.508 local terms energy: -93.842299 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -284.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.267142 (E_RNA) where: Base-Base interactions energy: -207.695 where: short stacking energy: -73.893 Base-Backbone interact. energy: 0.083 local terms energy: -76.655046 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -253.436170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.436170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.511436 (E_RNA) where: Base-Base interactions energy: -178.658 where: short stacking energy: -73.626 Base-Backbone interact. energy: -0.105 local terms energy: -74.749118 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -260.711517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.711517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.908129 (E_RNA) where: Base-Base interactions energy: -191.515 where: short stacking energy: -86.807 Base-Backbone interact. energy: 4.142 local terms energy: -73.535628 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -18.615 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: 3 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -249.598096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.598096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.768026 (E_RNA) where: Base-Base interactions energy: -178.386 where: short stacking energy: -67.677 Base-Backbone interact. energy: 2.245 local terms energy: -75.626641 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -174.462384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.462384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.817994 (E_RNA) where: Base-Base interactions energy: -114.977 where: short stacking energy: -43.241 Base-Backbone interact. energy: 2.458 local terms energy: -67.298952 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -337.134043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.134043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.309826 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.134 local terms energy: -98.488543 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -321.348780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.348780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.577859 (E_RNA) where: Base-Base interactions energy: -225.382 where: short stacking energy: -92.333 Base-Backbone interact. energy: -1.009 local terms energy: -95.187009 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -24.927 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: 5 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -321.358607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.358607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.598464 (E_RNA) where: Base-Base interactions energy: -233.539 where: short stacking energy: -90.691 Base-Backbone interact. energy: -0.150 local terms energy: -87.909799 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -16.093 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: 76 Temperature: 1.092857 Total energy: -270.324182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.324182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.624557 (E_RNA) where: Base-Base interactions energy: -192.988 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.593 local terms energy: -77.043626 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -275.453370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.453370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.668710 (E_RNA) where: Base-Base interactions energy: -195.354 where: short stacking energy: -77.748 Base-Backbone interact. energy: 0.671 local terms energy: -80.985918 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -16.955 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: 76 Temperature: 1.221429 Total energy: -244.751208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.751208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.099657 (E_RNA) where: Base-Base interactions energy: -164.594 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.737 local terms energy: -79.768657 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -227.514542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.514542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.359042 (E_RNA) where: Base-Base interactions energy: -163.241 where: short stacking energy: -63.409 Base-Backbone interact. energy: -0.617 local terms energy: -64.501457 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -7.252 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -201.320653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.320653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.656488 (E_RNA) where: Base-Base interactions energy: -133.504 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.599 local terms energy: -73.553031 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -338.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.927192 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -96.450 Base-Backbone interact. energy: -0.317 local terms energy: -91.779119 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -22.345 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: 6 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -320.976802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.976802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.454060 (E_RNA) where: Base-Base interactions energy: -219.518 where: short stacking energy: -80.686 Base-Backbone interact. energy: -0.792 local terms energy: -101.144377 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -326.332041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.332041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.454093 (E_RNA) where: Base-Base interactions energy: -236.194 where: short stacking energy: -92.608 Base-Backbone interact. energy: -0.649 local terms energy: -89.610118 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -20.023 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: 77 Temperature: 1.092857 Total energy: -275.273728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.273728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.723614 (E_RNA) where: Base-Base interactions energy: -196.919 where: short stacking energy: -75.572 Base-Backbone interact. energy: 1.031 local terms energy: -79.835839 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -15.525 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -271.389526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.389526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.518666 (E_RNA) where: Base-Base interactions energy: -194.610 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.964 local terms energy: -75.944343 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -252.858323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.858323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.113122 (E_RNA) where: Base-Base interactions energy: -178.604 where: short stacking energy: -65.361 Base-Backbone interact. energy: -0.325 local terms energy: -74.183722 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -11.109 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: 3 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -245.499609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.499609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.697100 (E_RNA) where: Base-Base interactions energy: -171.187 where: short stacking energy: -62.829 Base-Backbone interact. energy: -0.572 local terms energy: -73.937832 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -182.084952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.084952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.671498 (E_RNA) where: Base-Base interactions energy: -138.014 where: short stacking energy: -54.986 Base-Backbone interact. energy: -1.046 local terms energy: -49.611712 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -340.345208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.345208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.370505 (E_RNA) where: Base-Base interactions energy: -248.801 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.554 local terms energy: -91.015661 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -320.676178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.676178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.692592 (E_RNA) where: Base-Base interactions energy: -219.288 where: short stacking energy: -91.179 Base-Backbone interact. energy: -0.578 local terms energy: -100.826299 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -322.697831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.697831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.925135 (E_RNA) where: Base-Base interactions energy: -235.793 where: short stacking energy: -90.379 Base-Backbone interact. energy: -0.506 local terms energy: -86.626171 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -18.816 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: 78 Temperature: 1.092857 Total energy: -270.213972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.213972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.407967 (E_RNA) where: Base-Base interactions energy: -196.194 where: short stacking energy: -78.075 Base-Backbone interact. energy: -0.052 local terms energy: -74.162208 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -247.811070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.811070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.005671 (E_RNA) where: Base-Base interactions energy: -168.497 where: short stacking energy: -55.443 Base-Backbone interact. energy: -0.495 local terms energy: -79.013946 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -260.571896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.571896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.806443 (E_RNA) where: Base-Base interactions energy: -174.659 where: short stacking energy: -68.038 Base-Backbone interact. energy: -1.344 local terms energy: -84.802696 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -205.334461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.334461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.819174 (E_RNA) where: Base-Base interactions energy: -143.902 where: short stacking energy: -53.268 Base-Backbone interact. energy: 0.799 local terms energy: -63.715631 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -240.459116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.459116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.362847 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -69.706 Base-Backbone interact. energy: -1.792 local terms energy: -52.728311 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -2.154 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -337.953053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.953053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.982513 (E_RNA) where: Base-Base interactions energy: -251.898 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.514 local terms energy: -85.570391 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -332.518634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.518634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.562142 (E_RNA) where: Base-Base interactions energy: -237.807 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.310 local terms energy: -94.444781 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -17.457 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: 6 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -318.232786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.232786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.256605 (E_RNA) where: Base-Base interactions energy: -219.097 where: short stacking energy: -97.271 Base-Backbone interact. energy: -1.316 local terms energy: -97.842854 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -248.822889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.822889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.216360 (E_RNA) where: Base-Base interactions energy: -169.840 where: short stacking energy: -63.030 Base-Backbone interact. energy: 0.304 local terms energy: -79.680370 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -18.013 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: 79 Temperature: 1.157143 Total energy: -272.900138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.900138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.134431 (E_RNA) where: Base-Base interactions energy: -197.842 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.450 local terms energy: -74.841994 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -17.423 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: 1 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -263.653554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.653554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.783916 (E_RNA) where: Base-Base interactions energy: -196.129 where: short stacking energy: -68.969 Base-Backbone interact. energy: -1.178 local terms energy: -66.476986 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -207.980842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.980842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.867507 (E_RNA) where: Base-Base interactions energy: -138.672 where: short stacking energy: -48.998 Base-Backbone interact. energy: -0.205 local terms energy: -74.990951 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -223.561422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.561422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.509884 (E_RNA) where: Base-Base interactions energy: -150.391 where: short stacking energy: -51.298 Base-Backbone interact. energy: -1.063 local terms energy: -74.055875 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -338.238904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.238904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.369189 (E_RNA) where: Base-Base interactions energy: -236.145 where: short stacking energy: -99.823 Base-Backbone interact. energy: -0.697 local terms energy: -101.527694 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -343.236264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.236264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.382459 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.331 local terms energy: -94.429968 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -23.819 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: 80 Temperature: 1.028571 Total energy: -309.236813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.236813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.436742 (E_RNA) where: Base-Base interactions energy: -219.273 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.349 local terms energy: -89.814948 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -267.570227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.570227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.833366 (E_RNA) where: Base-Base interactions energy: -189.441 where: short stacking energy: -75.630 Base-Backbone interact. energy: -0.790 local terms energy: -77.602294 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -285.451734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.451734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.632838 (E_RNA) where: Base-Base interactions energy: -200.261 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.759 local terms energy: -84.613020 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -18.151 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: 4 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -253.584817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.584817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.648485 (E_RNA) where: Base-Base interactions energy: -178.124 where: short stacking energy: -72.551 Base-Backbone interact. energy: 0.702 local terms energy: -76.226350 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -210.409018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.409018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.233380 (E_RNA) where: Base-Base interactions energy: -150.611 where: short stacking energy: -57.912 Base-Backbone interact. energy: -0.967 local terms energy: -65.655756 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 6.824 (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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -206.862805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.862805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.266524 (E_RNA) where: Base-Base interactions energy: -153.958 where: short stacking energy: -59.577 Base-Backbone interact. energy: -0.640 local terms energy: -56.668321 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -332.000925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.000925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.110203 (E_RNA) where: Base-Base interactions energy: -236.799 where: short stacking energy: -99.788 Base-Backbone interact. energy: -0.595 local terms energy: -94.715918 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -327.472744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.472744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.583044 (E_RNA) where: Base-Base interactions energy: -232.634 where: short stacking energy: -98.283 Base-Backbone interact. energy: -0.286 local terms energy: -94.663141 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -22.187 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: 6 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -312.260023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.260023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.332301 (E_RNA) where: Base-Base interactions energy: -215.206 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.428 local terms energy: -96.697463 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -275.978769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.978769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.014395 (E_RNA) where: Base-Base interactions energy: -199.258 where: short stacking energy: -75.780 Base-Backbone interact. energy: -1.276 local terms energy: -75.480788 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -277.365398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.365398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.381675 (E_RNA) where: Base-Base interactions energy: -198.638 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.923 local terms energy: -77.821069 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -202.244725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.244725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.006703 (E_RNA) where: Base-Base interactions energy: -137.347 where: short stacking energy: -45.395 Base-Backbone interact. energy: -0.211 local terms energy: -66.448795 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -4.779 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. 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: -249.860865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.860865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.865547 (E_RNA) where: Base-Base interactions energy: -178.654 where: short stacking energy: -66.266 Base-Backbone interact. energy: 0.187 local terms energy: -71.399006 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -20.581 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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -211.423761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.423761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.314582 (E_RNA) where: Base-Base interactions energy: -154.588 where: short stacking energy: -54.327 Base-Backbone interact. energy: 0.449 local terms energy: -61.175475 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -338.606285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.606285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.859203 (E_RNA) where: Base-Base interactions energy: -246.095 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.329 local terms energy: -92.435907 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -336.236528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.236528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.288054 (E_RNA) where: Base-Base interactions energy: -239.624 where: short stacking energy: -100.681 Base-Backbone interact. energy: -0.609 local terms energy: -96.055430 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -334.018935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.018935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.263843 (E_RNA) where: Base-Base interactions energy: -233.353 where: short stacking energy: -94.549 Base-Backbone interact. energy: -0.500 local terms energy: -100.410903 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -24.715 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: 1 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -283.964324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.964324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.182379 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -84.941 Base-Backbone interact. energy: -0.188 local terms energy: -82.572432 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -249.159831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.159831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.386513 (E_RNA) where: Base-Base interactions energy: -171.845 where: short stacking energy: -67.063 Base-Backbone interact. energy: -0.704 local terms energy: -76.837948 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -232.718510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.718510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.695371 (E_RNA) where: Base-Base interactions energy: -164.482 where: short stacking energy: -69.394 Base-Backbone interact. energy: -0.377 local terms energy: -72.835965 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -16.783 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: 4 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -273.454797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.454797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.591679 (E_RNA) where: Base-Base interactions energy: -193.094 where: short stacking energy: -86.748 Base-Backbone interact. energy: -0.314 local terms energy: -80.183223 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -219.075732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.075732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.330862 (E_RNA) where: Base-Base interactions energy: -144.965 where: short stacking energy: -67.456 Base-Backbone interact. energy: -0.314 local terms energy: -77.052215 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -351.644474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.644474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.659005 (E_RNA) where: Base-Base interactions energy: -256.590 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.345 local terms energy: -94.723790 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -315.909997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.909997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.023266 (E_RNA) where: Base-Base interactions energy: -217.758 where: short stacking energy: -81.360 Base-Backbone interact. energy: -1.529 local terms energy: -96.736561 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -326.293020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.293020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.529100 (E_RNA) where: Base-Base interactions energy: -237.093 where: short stacking energy: -96.553 Base-Backbone interact. energy: -0.252 local terms energy: -89.184291 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -280.147798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.147798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.472040 (E_RNA) where: Base-Base interactions energy: -196.845 where: short stacking energy: -80.603 Base-Backbone interact. energy: -0.230 local terms energy: -83.397089 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -18.287 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: 7 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -273.420690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.420690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.837109 (E_RNA) where: Base-Base interactions energy: -201.591 where: short stacking energy: -64.065 Base-Backbone interact. energy: -1.071 local terms energy: -71.174744 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -284.326506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.326506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.403943 (E_RNA) where: Base-Base interactions energy: -196.459 where: short stacking energy: -73.544 Base-Backbone interact. energy: 0.497 local terms energy: -88.442081 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -24.329 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: 83 Temperature: 1.285714 Total energy: -227.189073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.189073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.814022 (E_RNA) where: Base-Base interactions energy: -149.331 where: short stacking energy: -47.074 Base-Backbone interact. energy: -0.561 local terms energy: -77.922716 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -213.499721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.499721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.575662 (E_RNA) where: Base-Base interactions energy: -154.170 where: short stacking energy: -54.737 Base-Backbone interact. energy: 2.201 local terms energy: -65.605762 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 4.076 (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: 84 Temperature: 0.900000 Total energy: -344.650094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.650094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.677960 (E_RNA) where: Base-Base interactions energy: -248.443 where: short stacking energy: -92.487 Base-Backbone interact. energy: 1.544 local terms energy: -97.778743 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -321.997573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.997573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.046241 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.306 local terms energy: -89.279418 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -320.420241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.420241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.788764 (E_RNA) where: Base-Base interactions energy: -235.954 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.390 local terms energy: -84.445050 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -22.652 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: 84 Temperature: 1.092857 Total energy: -299.347543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.347543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.356432 (E_RNA) where: Base-Base interactions energy: -213.641 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.336 local terms energy: -85.379059 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -16.333 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: 7 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -261.333716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.333716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.364249 (E_RNA) where: Base-Base interactions energy: -185.844 where: short stacking energy: -62.418 Base-Backbone interact. energy: 0.310 local terms energy: -75.830270 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -3.026 tors. eta vs tors. theta energy: -18.600 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: 4 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -269.388652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.388652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.503350 (E_RNA) where: Base-Base interactions energy: -199.842 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.027 local terms energy: -69.634152 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -2.221 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -218.309796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.309796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.478856 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -67.670 Base-Backbone interact. energy: -0.385 local terms energy: -68.455998 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -207.138174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.138174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.269700 (E_RNA) where: Base-Base interactions energy: -141.189 where: short stacking energy: -65.877 Base-Backbone interact. energy: -0.515 local terms energy: -71.564933 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -335.087966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.087966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.570995 (E_RNA) where: Base-Base interactions energy: -240.008 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.430 local terms energy: -95.133332 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -22.656 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: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -333.989233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.989233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.030092 (E_RNA) where: Base-Base interactions energy: -239.326 where: short stacking energy: -95.130 Base-Backbone interact. energy: -0.667 local terms energy: -94.036774 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -334.433031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.433031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.629495 (E_RNA) where: Base-Base interactions energy: -233.645 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.803 local terms energy: -100.181241 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -303.272962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.272962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.332595 (E_RNA) where: Base-Base interactions energy: -219.367 where: short stacking energy: -78.574 Base-Backbone interact. energy: 0.806 local terms energy: -84.771741 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -267.113330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.113330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.174609 (E_RNA) where: Base-Base interactions energy: -187.512 where: short stacking energy: -73.837 Base-Backbone interact. energy: -2.468 local terms energy: -77.194714 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -9.331 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -267.013069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.013069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.407652 (E_RNA) where: Base-Base interactions energy: -187.188 where: short stacking energy: -74.838 Base-Backbone interact. energy: 0.787 local terms energy: -81.006529 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -223.246010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.246010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.043950 (E_RNA) where: Base-Base interactions energy: -152.609 where: short stacking energy: -63.528 Base-Backbone interact. energy: -0.445 local terms energy: -77.990024 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -190.826870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.826870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.005735 (E_RNA) where: Base-Base interactions energy: -131.794 where: short stacking energy: -55.083 Base-Backbone interact. energy: -0.697 local terms energy: -70.514416 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 12.179 (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: 86 Temperature: 0.900000 Total energy: -343.698295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.698295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.712693 (E_RNA) where: Base-Base interactions energy: -247.124 where: short stacking energy: -89.772 Base-Backbone interact. energy: -0.494 local terms energy: -96.094223 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -318.730622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.730622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.751333 (E_RNA) where: Base-Base interactions energy: -233.043 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.658 local terms energy: -85.050147 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -324.145113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.145113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.148435 (E_RNA) where: Base-Base interactions energy: -234.884 where: short stacking energy: -94.905 Base-Backbone interact. energy: -1.141 local terms energy: -88.123006 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -22.796 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: 1 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -297.858548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.858548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.872062 (E_RNA) where: Base-Base interactions energy: -213.468 where: short stacking energy: -75.446 Base-Backbone interact. energy: -0.314 local terms energy: -84.089767 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -258.534053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.534053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642402 (E_RNA) where: Base-Base interactions energy: -175.634 where: short stacking energy: -65.993 Base-Backbone interact. energy: -1.177 local terms energy: -81.830976 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -254.959942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.959942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.029525 (E_RNA) where: Base-Base interactions energy: -179.458 where: short stacking energy: -66.451 Base-Backbone interact. energy: -0.780 local terms energy: -74.790603 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -222.045326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.045326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.346704 (E_RNA) where: Base-Base interactions energy: -141.781 where: short stacking energy: -49.757 Base-Backbone interact. energy: 0.136 local terms energy: -82.701852 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -12.374 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -191.225889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.225889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.344870 (E_RNA) where: Base-Base interactions energy: -125.637 where: short stacking energy: -56.540 Base-Backbone interact. energy: -1.081 local terms energy: -71.626932 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -339.844120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.844120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.877757 (E_RNA) where: Base-Base interactions energy: -247.427 where: short stacking energy: -96.378 Base-Backbone interact. energy: 1.076 local terms energy: -93.527389 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -24.189 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: 87 Temperature: 0.964286 Total energy: -324.224656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.224656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.229676 (E_RNA) where: Base-Base interactions energy: -233.712 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.909 local terms energy: -89.608865 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -312.342385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.342385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.412596 (E_RNA) where: Base-Base interactions energy: -222.044 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.015 local terms energy: -90.353486 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -22.879 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -285.166487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.166487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.380021 (E_RNA) where: Base-Base interactions energy: -204.352 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.548 local terms energy: -80.480038 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -18.961 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: 7 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -261.079944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.079944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.268715 (E_RNA) where: Base-Base interactions energy: -185.119 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.914 local terms energy: -75.236439 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -16.046 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: 4 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -249.918550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.918550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.201236 (E_RNA) where: Base-Base interactions energy: -178.343 where: short stacking energy: -63.897 Base-Backbone interact. energy: -0.867 local terms energy: -70.992085 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -13.314 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -219.830669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.830669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.729306 (E_RNA) where: Base-Base interactions energy: -152.105 where: short stacking energy: -63.434 Base-Backbone interact. energy: -0.301 local terms energy: -73.323893 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -14.187 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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -193.801501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.801501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.126514 (E_RNA) where: Base-Base interactions energy: -140.003 where: short stacking energy: -59.620 Base-Backbone interact. energy: 0.920 local terms energy: -66.043090 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 11.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -339.306445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.306445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.539377 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -89.904 Base-Backbone interact. energy: -1.100 local terms energy: -93.303060 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -23.087 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: 8 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -325.460276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.460276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.605377 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -94.482 Base-Backbone interact. energy: 0.771 local terms energy: -90.811930 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -21.008 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: 6 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -320.757554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.757554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.773916 (E_RNA) where: Base-Base interactions energy: -237.210 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.357 local terms energy: -83.207719 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -301.413981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.413981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.507117 (E_RNA) where: Base-Base interactions energy: -211.752 where: short stacking energy: -85.833 Base-Backbone interact. energy: -0.323 local terms energy: -89.431891 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -261.464532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.464532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.641632 (E_RNA) where: Base-Base interactions energy: -184.217 where: short stacking energy: -71.181 Base-Backbone interact. energy: -1.122 local terms energy: -76.302924 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -16.154 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: 4 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -278.729370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.729370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.976678 (E_RNA) where: Base-Base interactions energy: -196.048 where: short stacking energy: -80.719 Base-Backbone interact. energy: -0.529 local terms energy: -82.399230 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -16.908 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: 88 Temperature: 1.285714 Total energy: -205.858926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.858926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.111015 (E_RNA) where: Base-Base interactions energy: -143.138 where: short stacking energy: -64.146 Base-Backbone interact. energy: -0.379 local terms energy: -72.593216 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -205.715239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.715239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.780881 (E_RNA) where: Base-Base interactions energy: -137.892 where: short stacking energy: -55.507 Base-Backbone interact. energy: -1.402 local terms energy: -73.487309 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -339.967034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.967034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.146245 (E_RNA) where: Base-Base interactions energy: -245.905 where: short stacking energy: -88.560 Base-Backbone interact. energy: -0.123 local terms energy: -94.118590 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -20.322 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: 6 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -311.396167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.396167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.502682 (E_RNA) where: Base-Base interactions energy: -227.234 where: short stacking energy: -83.614 Base-Backbone interact. energy: 0.209 local terms energy: -84.478084 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -311.337166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.337166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.974387 (E_RNA) where: Base-Base interactions energy: -224.031 where: short stacking energy: -85.470 Base-Backbone interact. energy: 0.316 local terms energy: -88.260133 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -296.525153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.525153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.748093 (E_RNA) where: Base-Base interactions energy: -201.382 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.406 local terms energy: -94.960148 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -260.038223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.038223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.259859 (E_RNA) where: Base-Base interactions energy: -180.887 where: short stacking energy: -68.530 Base-Backbone interact. energy: 0.751 local terms energy: -80.124147 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -245.143028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.143028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.436635 (E_RNA) where: Base-Base interactions energy: -179.640 where: short stacking energy: -65.909 Base-Backbone interact. energy: -0.064 local terms energy: -65.732927 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -210.076420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.076420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.109957 (E_RNA) where: Base-Base interactions energy: -157.381 where: short stacking energy: -61.194 Base-Backbone interact. energy: 0.072 local terms energy: -64.801248 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -191.291779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.291779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.219273 (E_RNA) where: Base-Base interactions energy: -130.315 where: short stacking energy: -45.400 Base-Backbone interact. energy: -1.024 local terms energy: -65.879817 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -5.345 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -343.176464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.176464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.216725 (E_RNA) where: Base-Base interactions energy: -253.754 where: short stacking energy: -95.777 Base-Backbone interact. energy: -0.562 local terms energy: -88.900751 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -324.711103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.711103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.737050 (E_RNA) where: Base-Base interactions energy: -233.593 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.304 local terms energy: -90.840368 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -316.909752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.909752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.195725 (E_RNA) where: Base-Base interactions energy: -223.774 where: short stacking energy: -85.254 Base-Backbone interact. energy: -1.279 local terms energy: -92.142852 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -293.404534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.404534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.610354 (E_RNA) where: Base-Base interactions energy: -195.960 where: short stacking energy: -78.189 Base-Backbone interact. energy: -0.134 local terms energy: -97.516139 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -19.383 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: 90 Temperature: 1.157143 Total energy: -265.875946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.875946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.959337 (E_RNA) where: Base-Base interactions energy: -178.453 where: short stacking energy: -66.671 Base-Backbone interact. energy: -0.014 local terms energy: -87.492853 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -244.133172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.133172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.461509 (E_RNA) where: Base-Base interactions energy: -185.494 where: short stacking energy: -63.766 Base-Backbone interact. energy: -1.146 local terms energy: -57.821924 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -200.682941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.682941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.308791 (E_RNA) where: Base-Base interactions energy: -141.630 where: short stacking energy: -60.959 Base-Backbone interact. energy: -0.556 local terms energy: -63.123055 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -11.777 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -189.049923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.049923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.611547 (E_RNA) where: Base-Base interactions energy: -119.462 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.413 local terms energy: -72.736421 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -344.135529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.135529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.262394 (E_RNA) where: Base-Base interactions energy: -247.044 where: short stacking energy: -96.861 Base-Backbone interact. energy: 0.865 local terms energy: -98.083880 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -22.999 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: 6 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -326.791913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.791913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.791913 (E_RNA) where: Base-Base interactions energy: -233.991 where: short stacking energy: -90.235 Base-Backbone interact. energy: -0.316 local terms energy: -92.485116 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -22.551 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: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -321.650048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.650048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.732608 (E_RNA) where: Base-Base interactions energy: -226.358 where: short stacking energy: -92.254 Base-Backbone interact. energy: 3.514 local terms energy: -98.888915 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -21.304 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: 4 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -267.639599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.639599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.710242 (E_RNA) where: Base-Base interactions energy: -192.265 where: short stacking energy: -76.661 Base-Backbone interact. energy: -0.128 local terms energy: -75.317507 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -15.283 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: 1 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -279.421339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.421339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.573661 (E_RNA) where: Base-Base interactions energy: -197.918 where: short stacking energy: -85.430 Base-Backbone interact. energy: -0.477 local terms energy: -81.178051 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -234.879654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.879654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.340421 (E_RNA) where: Base-Base interactions energy: -170.816 where: short stacking energy: -63.382 Base-Backbone interact. energy: -1.291 local terms energy: -63.233123 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -2.847 tors. eta vs tors. theta energy: -12.127 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -206.295842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.295842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.805464 (E_RNA) where: Base-Base interactions energy: -137.785 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.653 local terms energy: -76.367844 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 8.510 (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: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -196.677309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.677309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.446871 (E_RNA) where: Base-Base interactions energy: -137.006 where: short stacking energy: -58.254 Base-Backbone interact. energy: -1.294 local terms energy: -63.147454 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -336.397462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.397462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.446142 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.341 local terms energy: -93.096899 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -22.987 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: 92 Temperature: 0.964286 Total energy: -331.444538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.444538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.688845 (E_RNA) where: Base-Base interactions energy: -239.041 where: short stacking energy: -87.747 Base-Backbone interact. energy: -0.440 local terms energy: -92.207867 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -326.048228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.048228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.146906 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -94.274 Base-Backbone interact. energy: -1.998 local terms energy: -85.853488 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -259.142150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.142150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.184944 (E_RNA) where: Base-Base interactions energy: -192.067 where: short stacking energy: -79.271 Base-Backbone interact. energy: -0.241 local terms energy: -66.876872 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -281.401752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.401752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.520832 (E_RNA) where: Base-Base interactions energy: -215.666 where: short stacking energy: -82.993 Base-Backbone interact. energy: -0.238 local terms energy: -65.616534 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -5.388 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -235.571471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.571471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.627358 (E_RNA) where: Base-Base interactions energy: -174.002 where: short stacking energy: -66.588 Base-Backbone interact. energy: 1.172 local terms energy: -63.797760 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: 0.196 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 1.056 (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: 3 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -200.539325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.539325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.295268 (E_RNA) where: Base-Base interactions energy: -140.294 where: short stacking energy: -56.100 Base-Backbone interact. energy: -0.203 local terms energy: -63.798160 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -9.872 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: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -182.743498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.743498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.216463 (E_RNA) where: Base-Base interactions energy: -119.579 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.343 local terms energy: -66.294568 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -9.618 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -343.546288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.546288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.666336 (E_RNA) where: Base-Base interactions energy: -250.894 where: short stacking energy: -92.385 Base-Backbone interact. energy: -0.044 local terms energy: -92.728286 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -344.471999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.471999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.478463 (E_RNA) where: Base-Base interactions energy: -251.446 where: short stacking energy: -95.515 Base-Backbone interact. energy: -0.521 local terms energy: -92.511797 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -22.941 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: 8 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -317.693892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.693892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.886576 (E_RNA) where: Base-Base interactions energy: -223.320 where: short stacking energy: -86.580 Base-Backbone interact. energy: -1.389 local terms energy: -93.177890 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -24.022 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: 1 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -289.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.411389 (E_RNA) where: Base-Base interactions energy: -208.050 where: short stacking energy: -84.845 Base-Backbone interact. energy: -1.287 local terms energy: -80.073756 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -22.810 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: 4 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -268.579154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.579154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.771353 (E_RNA) where: Base-Base interactions energy: -189.713 where: short stacking energy: -78.725 Base-Backbone interact. energy: -0.607 local terms energy: -78.451730 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -3.642 tors. eta vs tors. theta energy: -17.750 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: 7 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -223.488189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.488189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.065580 (E_RNA) where: Base-Base interactions energy: -167.999 where: short stacking energy: -59.183 Base-Backbone interact. energy: 1.143 local terms energy: -57.209254 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -9.599 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -195.720959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.720959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.127364 (E_RNA) where: Base-Base interactions energy: -141.157 where: short stacking energy: -59.930 Base-Backbone interact. energy: -0.298 local terms energy: -61.672150 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -181.684429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.684429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.313546 (E_RNA) where: Base-Base interactions energy: -135.614 where: short stacking energy: -62.355 Base-Backbone interact. energy: 0.018 local terms energy: -54.717488 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -5.696 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -340.187007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.187007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.333103 (E_RNA) where: Base-Base interactions energy: -246.279 where: short stacking energy: -93.321 Base-Backbone interact. energy: -0.926 local terms energy: -93.127802 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -21.461 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: 6 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -341.477116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.477116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.477116 (E_RNA) where: Base-Base interactions energy: -249.069 where: short stacking energy: -91.710 Base-Backbone interact. energy: -0.318 local terms energy: -92.089804 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -21.483 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -316.107348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.107348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.142695 (E_RNA) where: Base-Base interactions energy: -223.671 where: short stacking energy: -83.239 Base-Backbone interact. energy: -1.300 local terms energy: -91.171193 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -301.589840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.589840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.918706 (E_RNA) where: Base-Base interactions energy: -213.559 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.744 local terms energy: -87.615620 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -271.903104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.903104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.903104 (E_RNA) where: Base-Base interactions energy: -187.543 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.140 local terms energy: -84.220689 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -244.856758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.856758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.078129 (E_RNA) where: Base-Base interactions energy: -177.121 where: short stacking energy: -64.189 Base-Backbone interact. energy: -0.677 local terms energy: -67.280142 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -9.413 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: 3 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -206.984039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.984039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.812927 (E_RNA) where: Base-Base interactions energy: -146.797 where: short stacking energy: -61.357 Base-Backbone interact. energy: -0.014 local terms energy: -67.001586 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -189.285821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.285821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.539572 (E_RNA) where: Base-Base interactions energy: -137.842 where: short stacking energy: -50.319 Base-Backbone interact. energy: -0.305 local terms energy: -57.392691 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -336.558189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.558189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.749476 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -94.058 Base-Backbone interact. energy: -0.867 local terms energy: -89.602141 where: bonds (distance) C4'-P energy: -8.124 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -23.268 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: 6 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -328.181771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.181771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.273575 (E_RNA) where: Base-Base interactions energy: -243.663 where: short stacking energy: -94.412 Base-Backbone interact. energy: 0.358 local terms energy: -84.969414 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -23.728 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: 95 Temperature: 1.028571 Total energy: -310.355450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.355450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.571386 (E_RNA) where: Base-Base interactions energy: -227.279 where: short stacking energy: -89.237 Base-Backbone interact. energy: -1.209 local terms energy: -82.083719 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -22.955 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: 95 Temperature: 1.092857 Total energy: -301.573524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.573524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.600636 (E_RNA) where: Base-Base interactions energy: -205.528 where: short stacking energy: -75.309 Base-Backbone interact. energy: -1.996 local terms energy: -94.076792 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -274.024488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.024488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.087831 (E_RNA) where: Base-Base interactions energy: -203.849 where: short stacking energy: -80.778 Base-Backbone interact. energy: 1.760 local terms energy: -71.998537 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -243.634169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.634169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.694781 (E_RNA) where: Base-Base interactions energy: -170.580 where: short stacking energy: -58.614 Base-Backbone interact. energy: 0.686 local terms energy: -73.801093 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -200.137188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.137188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.268677 (E_RNA) where: Base-Base interactions energy: -142.393 where: short stacking energy: -58.706 Base-Backbone interact. energy: 0.502 local terms energy: -64.377246 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -175.976495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.976495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.123486 (E_RNA) where: Base-Base interactions energy: -125.828 where: short stacking energy: -54.865 Base-Backbone interact. energy: -0.150 local terms energy: -54.145532 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 4.147 (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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -342.292797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.292797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.382938 (E_RNA) where: Base-Base interactions energy: -252.701 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.323 local terms energy: -89.358774 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -22.347 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: 5 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -337.508264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.508264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.564054 (E_RNA) where: Base-Base interactions energy: -237.433 where: short stacking energy: -98.571 Base-Backbone interact. energy: -0.866 local terms energy: -99.265059 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -22.239 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: 96 Temperature: 1.028571 Total energy: -317.273713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.273713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.502880 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -85.074 Base-Backbone interact. energy: -1.137 local terms energy: -94.795416 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -318.847442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.847442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.988944 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -91.847 Base-Backbone interact. energy: -0.663 local terms energy: -87.790602 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -24.345 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: 96 Temperature: 1.157143 Total energy: -255.461113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.461113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.906414 (E_RNA) where: Base-Base interactions energy: -170.483 where: short stacking energy: -73.057 Base-Backbone interact. energy: 1.216 local terms energy: -86.639954 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -13.520 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: 7 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -244.424717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.424717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.578976 (E_RNA) where: Base-Base interactions energy: -183.250 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.565 local terms energy: -60.764054 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -201.606845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.606845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.272147 (E_RNA) where: Base-Base interactions energy: -148.274 where: short stacking energy: -63.348 Base-Backbone interact. energy: 0.362 local terms energy: -58.360074 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -5.737 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -186.618636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.618636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.709011 (E_RNA) where: Base-Base interactions energy: -124.559 where: short stacking energy: -50.821 Base-Backbone interact. energy: 0.238 local terms energy: -76.387820 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 14.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -333.593170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.593170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.735265 (E_RNA) where: Base-Base interactions energy: -241.102 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.356 local terms energy: -92.278063 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -328.028943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.028943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.090437 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -92.787 Base-Backbone interact. energy: -1.842 local terms energy: -87.613091 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -326.613194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.613194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.777256 (E_RNA) where: Base-Base interactions energy: -244.396 where: short stacking energy: -93.889 Base-Backbone interact. energy: 0.814 local terms energy: -83.195246 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -311.807491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.807491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.850300 (E_RNA) where: Base-Base interactions energy: -217.139 where: short stacking energy: -77.151 Base-Backbone interact. energy: -1.868 local terms energy: -92.842924 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -278.598514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.598514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.337191 (E_RNA) where: Base-Base interactions energy: -208.478 where: short stacking energy: -84.460 Base-Backbone interact. energy: 1.331 local terms energy: -72.190284 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -233.228014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.228014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.927976 (E_RNA) where: Base-Base interactions energy: -172.360 where: short stacking energy: -63.618 Base-Backbone interact. energy: 1.487 local terms energy: -63.054463 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -7.662 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -198.026598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.026598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.972380 (E_RNA) where: Base-Base interactions energy: -140.063 where: short stacking energy: -47.307 Base-Backbone interact. energy: -0.371 local terms energy: -65.538295 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -196.973193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.973193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.820921 (E_RNA) where: Base-Base interactions energy: -138.488 where: short stacking energy: -49.800 Base-Backbone interact. energy: 0.144 local terms energy: -62.476588 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -333.943228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.943228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.998343 (E_RNA) where: Base-Base interactions energy: -234.445 where: short stacking energy: -84.434 Base-Backbone interact. energy: -0.276 local terms energy: -99.277438 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -332.587962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.587962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.897193 (E_RNA) where: Base-Base interactions energy: -240.870 where: short stacking energy: -96.805 Base-Backbone interact. energy: -1.006 local terms energy: -91.020975 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -323.779668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.779668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.883369 (E_RNA) where: Base-Base interactions energy: -241.320 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.262 local terms energy: -82.301665 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -22.188 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: 98 Temperature: 1.092857 Total energy: -298.245768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.245768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.397361 (E_RNA) where: Base-Base interactions energy: -214.746 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.990 local terms energy: -82.661221 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -20.257 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: 98 Temperature: 1.157143 Total energy: -283.100458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.100458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.149873 (E_RNA) where: Base-Base interactions energy: -197.158 where: short stacking energy: -82.172 Base-Backbone interact. energy: -0.178 local terms energy: -85.814741 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -16.871 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: 7 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -245.712947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.712947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280747 (E_RNA) where: Base-Base interactions energy: -177.514 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.338 local terms energy: -71.428804 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -215.787740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.787740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.905176 (E_RNA) where: Base-Base interactions energy: -156.505 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.007 local terms energy: -65.392753 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 6.117 (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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -202.801953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.801953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.861335 (E_RNA) where: Base-Base interactions energy: -148.624 where: short stacking energy: -53.614 Base-Backbone interact. energy: 1.420 local terms energy: -61.657301 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -334.323216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.323216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.408001 (E_RNA) where: Base-Base interactions energy: -243.067 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.261 local terms energy: -91.080113 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -20.213 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: 99 Temperature: 0.964286 Total energy: -334.992568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.992568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.050648 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -93.787 Base-Backbone interact. energy: -1.565 local terms energy: -90.071207 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -328.791070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.791070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.855059 (E_RNA) where: Base-Base interactions energy: -240.671 where: short stacking energy: -91.159 Base-Backbone interact. energy: 0.483 local terms energy: -88.666391 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -308.211301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.211301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.535136 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -90.267 Base-Backbone interact. energy: -1.399 local terms energy: -79.071208 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -17.843 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: 4 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -276.892705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.892705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.356607 (E_RNA) where: Base-Base interactions energy: -198.233 where: short stacking energy: -82.388 Base-Backbone interact. energy: 0.643 local terms energy: -79.767278 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -275.644932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.644932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.670123 (E_RNA) where: Base-Base interactions energy: -196.960 where: short stacking energy: -70.240 Base-Backbone interact. energy: -1.038 local terms energy: -77.672510 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -198.733448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.733448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.609613 (E_RNA) where: Base-Base interactions energy: -144.656 where: short stacking energy: -55.527 Base-Backbone interact. energy: -1.118 local terms energy: -60.835555 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -203.886023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.886023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.502611 (E_RNA) where: Base-Base interactions energy: -147.140 where: short stacking energy: -52.916 Base-Backbone interact. energy: 1.174 local terms energy: -64.536288 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 6.617 (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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -337.070496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.070496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.181816 (E_RNA) where: Base-Base interactions energy: -237.376 where: short stacking energy: -103.603 Base-Backbone interact. energy: 0.353 local terms energy: -100.159201 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -318.324998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.324998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.345030 (E_RNA) where: Base-Base interactions energy: -225.835 where: short stacking energy: -86.319 Base-Backbone interact. energy: -0.602 local terms energy: -91.908434 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -20.036 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: 100 Temperature: 1.028571 Total energy: -321.837642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.837642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.844784 (E_RNA) where: Base-Base interactions energy: -219.489 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.885 local terms energy: -101.470853 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -315.052328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.052328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.186303 (E_RNA) where: Base-Base interactions energy: -233.881 where: short stacking energy: -89.195 Base-Backbone interact. energy: -0.345 local terms energy: -80.960401 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -9.977 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -262.342248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.342248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.497200 (E_RNA) where: Base-Base interactions energy: -183.270 where: short stacking energy: -64.178 Base-Backbone interact. energy: -1.132 local terms energy: -78.096094 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -12.328 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: 100 Temperature: 1.221429 Total energy: -273.343060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.343060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.654814 (E_RNA) where: Base-Base interactions energy: -194.048 where: short stacking energy: -77.382 Base-Backbone interact. energy: 2.854 local terms energy: -82.460491 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -208.190858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.190858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.269712 (E_RNA) where: Base-Base interactions energy: -148.029 where: short stacking energy: -56.675 Base-Backbone interact. energy: 0.437 local terms energy: -72.677406 where: bonds (distance) C4'-P energy: -7.740 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -198.771623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.771623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.423521 (E_RNA) where: Base-Base interactions energy: -148.840 where: short stacking energy: -56.437 Base-Backbone interact. energy: -0.517 local terms energy: -66.065969 where: bonds (distance) C4'-P energy: -6.482 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 16.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -339.300118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.300118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.417138 (E_RNA) where: Base-Base interactions energy: -242.244 where: short stacking energy: -92.364 Base-Backbone interact. energy: -0.353 local terms energy: -96.820067 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -23.415 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: 8 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -334.977653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.977653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.049779 (E_RNA) where: Base-Base interactions energy: -235.140 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.142 local terms energy: -99.768146 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -320.618079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.618079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.670233 (E_RNA) where: Base-Base interactions energy: -231.905 where: short stacking energy: -81.999 Base-Backbone interact. energy: -1.471 local terms energy: -87.293806 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -322.621425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.621425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.849935 (E_RNA) where: Base-Base interactions energy: -232.338 where: short stacking energy: -91.778 Base-Backbone interact. energy: -0.241 local terms energy: -90.271324 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -22.290 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: 101 Temperature: 1.157143 Total energy: -262.180327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.180327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.293854 (E_RNA) where: Base-Base interactions energy: -185.564 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.526 local terms energy: -76.204093 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -8.659 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: 4 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -276.479355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.479355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.550959 (E_RNA) where: Base-Base interactions energy: -192.883 where: short stacking energy: -75.721 Base-Backbone interact. energy: 0.087 local terms energy: -83.754776 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -11.901 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -221.005174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.005174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.052432 (E_RNA) where: Base-Base interactions energy: -149.406 where: short stacking energy: -59.483 Base-Backbone interact. energy: -0.170 local terms energy: -79.476576 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -13.340 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: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -202.323053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.323053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.558515 (E_RNA) where: Base-Base interactions energy: -147.271 where: short stacking energy: -53.948 Base-Backbone interact. energy: -0.581 local terms energy: -65.706753 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -336.479782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.479782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.479782 (E_RNA) where: Base-Base interactions energy: -239.143 where: short stacking energy: -95.438 Base-Backbone interact. energy: -0.520 local terms energy: -96.816630 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 0.964286 Total energy: -336.759403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.759403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.822683 (E_RNA) where: Base-Base interactions energy: -245.687 where: short stacking energy: -96.476 Base-Backbone interact. energy: -0.969 local terms energy: -90.167051 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -24.533 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: 102 Temperature: 1.028571 Total energy: -327.783981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.783981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.067548 (E_RNA) where: Base-Base interactions energy: -236.668 where: short stacking energy: -92.269 Base-Backbone interact. energy: 0.543 local terms energy: -91.942472 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -23.138 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: 6 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -303.948742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.948742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.197342 (E_RNA) where: Base-Base interactions energy: -219.524 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.525 local terms energy: -84.148281 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.443 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: 102 Temperature: 1.157143 Total energy: -274.127784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.127784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.404722 (E_RNA) where: Base-Base interactions energy: -204.305 where: short stacking energy: -78.478 Base-Backbone interact. energy: -0.669 local terms energy: -69.431044 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -263.624547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.624547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.658990 (E_RNA) where: Base-Base interactions energy: -196.227 where: short stacking energy: -62.162 Base-Backbone interact. energy: -1.557 local terms energy: -65.875027 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -8.988 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: 3 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -203.353302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.353302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.182466 (E_RNA) where: Base-Base interactions energy: -143.832 where: short stacking energy: -61.786 Base-Backbone interact. energy: -0.969 local terms energy: -67.381086 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -196.180563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.180563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.856808 (E_RNA) where: Base-Base interactions energy: -134.585 where: short stacking energy: -52.442 Base-Backbone interact. energy: 1.080 local terms energy: -69.351457 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. 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: -335.892268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.892268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.957265 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.579 local terms energy: -91.011969 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -20.529 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: 8 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -315.735796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.735796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.801976 (E_RNA) where: Base-Base interactions energy: -219.763 where: short stacking energy: -81.065 Base-Backbone interact. energy: -0.364 local terms energy: -95.674670 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -20.485 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: 103 Temperature: 1.028571 Total energy: -318.758026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.758026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.784032 (E_RNA) where: Base-Base interactions energy: -225.882 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.641 local terms energy: -92.261016 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -299.806296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.806296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.921870 (E_RNA) where: Base-Base interactions energy: -218.059 where: short stacking energy: -76.750 Base-Backbone interact. energy: 0.452 local terms energy: -82.314968 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -285.413119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.413119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.788727 (E_RNA) where: Base-Base interactions energy: -220.401 where: short stacking energy: -89.749 Base-Backbone interact. energy: -0.245 local terms energy: -65.142525 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -278.120624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.120624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159620 (E_RNA) where: Base-Base interactions energy: -200.138 where: short stacking energy: -74.111 Base-Backbone interact. energy: -0.709 local terms energy: -77.312688 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -181.398136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.398136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.958366 (E_RNA) where: Base-Base interactions energy: -123.496 where: short stacking energy: -46.264 Base-Backbone interact. energy: 0.647 local terms energy: -63.109278 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -170.009713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.009713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.884026 (E_RNA) where: Base-Base interactions energy: -115.611 where: short stacking energy: -48.880 Base-Backbone interact. energy: -0.112 local terms energy: -66.160944 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 11.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -343.614944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.614944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.628165 (E_RNA) where: Base-Base interactions energy: -242.174 where: short stacking energy: -94.033 Base-Backbone interact. energy: -0.553 local terms energy: -100.901201 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -313.295387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.295387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.350725 (E_RNA) where: Base-Base interactions energy: -219.829 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.451 local terms energy: -93.070711 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -320.144068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.144068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.246073 (E_RNA) where: Base-Base interactions energy: -240.830 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.995 local terms energy: -78.421412 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -19.166 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: 6 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -292.966994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.966994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.977668 (E_RNA) where: Base-Base interactions energy: -205.913 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.790 local terms energy: -86.274171 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -17.068 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: 104 Temperature: 1.157143 Total energy: -271.608835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.608835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.621665 (E_RNA) where: Base-Base interactions energy: -200.689 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.884 local terms energy: -70.048613 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -288.187898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.187898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.302888 (E_RNA) where: Base-Base interactions energy: -211.577 where: short stacking energy: -83.165 Base-Backbone interact. energy: -0.557 local terms energy: -76.168771 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -205.399696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.399696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.112446 (E_RNA) where: Base-Base interactions energy: -132.073 where: short stacking energy: -55.914 Base-Backbone interact. energy: -0.412 local terms energy: -80.627103 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. 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: -184.884052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.884052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.126775 (E_RNA) where: Base-Base interactions energy: -126.839 where: short stacking energy: -59.052 Base-Backbone interact. energy: -0.626 local terms energy: -64.661928 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 7.243 (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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -352.007025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.007025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.011975 (E_RNA) where: Base-Base interactions energy: -244.064 where: short stacking energy: -95.806 Base-Backbone interact. energy: -0.594 local terms energy: -107.354235 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -314.988176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.988176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.109864 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -89.467 Base-Backbone interact. energy: -1.199 local terms energy: -89.510690 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -299.262536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.262536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.528620 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -72.986 Base-Backbone interact. energy: -0.581 local terms energy: -82.534914 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -15.271 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: 7 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -273.026847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.026847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.046368 (E_RNA) where: Base-Base interactions energy: -216.645 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.949 local terms energy: -55.451959 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -303.370906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.370906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.452420 (E_RNA) where: Base-Base interactions energy: -214.793 where: short stacking energy: -88.911 Base-Backbone interact. energy: -1.461 local terms energy: -87.198078 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -264.867900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.867900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.933480 (E_RNA) where: Base-Base interactions energy: -187.253 where: short stacking energy: -76.599 Base-Backbone interact. energy: 0.411 local terms energy: -78.092002 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -200.912796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.912796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.226995 (E_RNA) where: Base-Base interactions energy: -133.834 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.084 local terms energy: -74.308154 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -199.505653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.505653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.766362 (E_RNA) where: Base-Base interactions energy: -136.906 where: short stacking energy: -48.347 Base-Backbone interact. energy: 2.474 local terms energy: -66.333833 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -348.716590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.716590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.803450 (E_RNA) where: Base-Base interactions energy: -252.521 where: short stacking energy: -105.840 Base-Backbone interact. energy: 0.432 local terms energy: -96.713774 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -24.813 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: 8 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -321.798906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.798906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.019533 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -94.170 Base-Backbone interact. energy: -0.744 local terms energy: -88.739748 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -299.193356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.193356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.193356 (E_RNA) where: Base-Base interactions energy: -219.140 where: short stacking energy: -82.925 Base-Backbone interact. energy: -0.284 local terms energy: -79.769402 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.092857 Total energy: -270.880878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.880878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.037820 (E_RNA) where: Base-Base interactions energy: -194.617 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.893 local terms energy: -75.528014 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -279.828378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.828378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.020043 (E_RNA) where: Base-Base interactions energy: -194.951 where: short stacking energy: -78.263 Base-Backbone interact. energy: -0.025 local terms energy: -85.044343 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -16.823 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: 106 Temperature: 1.221429 Total energy: -305.364473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.364473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.471260 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -89.292 Base-Backbone interact. energy: 0.315 local terms energy: -93.738594 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -231.052419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.052419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.142309 (E_RNA) where: Base-Base interactions energy: -157.630 where: short stacking energy: -56.332 Base-Backbone interact. energy: -0.181 local terms energy: -73.332030 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -190.386082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.386082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.490046 (E_RNA) where: Base-Base interactions energy: -132.359 where: short stacking energy: -51.731 Base-Backbone interact. energy: -0.706 local terms energy: -63.425351 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -9.108 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 6.104 (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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -343.341108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.341108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.640494 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -104.631 Base-Backbone interact. energy: 3.204 local terms energy: -100.799297 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -22.445 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -314.525926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.525926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.701804 (E_RNA) where: Base-Base interactions energy: -230.460 where: short stacking energy: -91.354 Base-Backbone interact. energy: 0.787 local terms energy: -85.028993 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -312.667216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.667216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.756603 (E_RNA) where: Base-Base interactions energy: -222.128 where: short stacking energy: -94.190 Base-Backbone interact. energy: 1.102 local terms energy: -91.730086 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -308.353592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.353592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.534493 (E_RNA) where: Base-Base interactions energy: -218.872 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.149 local terms energy: -89.513189 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -20.531 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: 7 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -263.448985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.448985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.849500 (E_RNA) where: Base-Base interactions energy: -190.944 where: short stacking energy: -69.264 Base-Backbone interact. energy: -0.553 local terms energy: -72.353117 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -285.626355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.626355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.698034 (E_RNA) where: Base-Base interactions energy: -205.051 where: short stacking energy: -79.240 Base-Backbone interact. energy: -0.760 local terms energy: -79.887277 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -22.734 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: 3 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -239.506883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.506883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.056086 (E_RNA) where: Base-Base interactions energy: -171.292 where: short stacking energy: -65.732 Base-Backbone interact. energy: 3.174 local terms energy: -72.938074 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -174.489659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.489659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.071485 (E_RNA) where: Base-Base interactions energy: -128.631 where: short stacking energy: -53.895 Base-Backbone interact. energy: -0.401 local terms energy: -57.038854 where: bonds (distance) C4'-P energy: -7.002 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 11.582 (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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -339.184979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.184979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.250426 (E_RNA) where: Base-Base interactions energy: -242.336 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.327 local terms energy: -96.587424 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -326.257591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.257591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.315547 (E_RNA) where: Base-Base interactions energy: -235.491 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.329 local terms energy: -90.495371 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -21.810 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: 8 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -314.973201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.973201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.087522 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -85.601 Base-Backbone interact. energy: 0.800 local terms energy: -81.549605 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -20.302 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: 108 Temperature: 1.092857 Total energy: -277.606459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.606459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.648272 (E_RNA) where: Base-Base interactions energy: -202.623 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.129 local terms energy: -74.895898 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -296.553851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.553851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.664081 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -89.798 Base-Backbone interact. energy: 1.634 local terms energy: -87.678667 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -23.735 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: 108 Temperature: 1.221429 Total energy: -256.453086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.453086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.645970 (E_RNA) where: Base-Base interactions energy: -181.702 where: short stacking energy: -71.445 Base-Backbone interact. energy: 0.990 local terms energy: -75.933837 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -233.614079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.614079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.413712 (E_RNA) where: Base-Base interactions energy: -156.703 where: short stacking energy: -57.282 Base-Backbone interact. energy: 1.521 local terms energy: -80.231188 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 1.800 (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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -197.948594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.948594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.048833 (E_RNA) where: Base-Base interactions energy: -133.468 where: short stacking energy: -55.230 Base-Backbone interact. energy: 0.456 local terms energy: -74.037072 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 9.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -331.251461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.251461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.280833 (E_RNA) where: Base-Base interactions energy: -234.402 where: short stacking energy: -93.221 Base-Backbone interact. energy: 0.398 local terms energy: -97.276449 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -24.111 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: 109 Temperature: 0.964286 Total energy: -332.711254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.711254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.886872 (E_RNA) where: Base-Base interactions energy: -240.989 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.484 local terms energy: -91.413694 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -321.735445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.735445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.767600 (E_RNA) where: Base-Base interactions energy: -235.041 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.673 local terms energy: -86.053707 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -20.375 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: 109 Temperature: 1.092857 Total energy: -308.395233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.395233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.468988 (E_RNA) where: Base-Base interactions energy: -221.704 where: short stacking energy: -88.766 Base-Backbone interact. energy: -0.404 local terms energy: -86.361049 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -279.875978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.875978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.303618 (E_RNA) where: Base-Base interactions energy: -191.784 where: short stacking energy: -72.780 Base-Backbone interact. energy: -0.117 local terms energy: -88.402041 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -218.374848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.374848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.820345 (E_RNA) where: Base-Base interactions energy: -150.636 where: short stacking energy: -52.106 Base-Backbone interact. energy: -1.069 local terms energy: -67.115775 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -2.765 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -264.162819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.162819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.516165 (E_RNA) where: Base-Base interactions energy: -191.823 where: short stacking energy: -76.956 Base-Backbone interact. energy: 0.422 local terms energy: -73.114973 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -15.941 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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -213.021731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.021731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.765835 (E_RNA) where: Base-Base interactions energy: -156.737 where: short stacking energy: -55.092 Base-Backbone interact. energy: -0.727 local terms energy: -61.302197 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -333.844787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.844787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.888029 (E_RNA) where: Base-Base interactions energy: -235.169 where: short stacking energy: -93.724 Base-Backbone interact. energy: -0.498 local terms energy: -98.221012 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -343.967214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.967214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.062641 (E_RNA) where: Base-Base interactions energy: -242.141 where: short stacking energy: -91.347 Base-Backbone interact. energy: 0.817 local terms energy: -102.739011 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -24.292 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: 6 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -313.075163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.120393 (E_RNA) where: Base-Base interactions energy: -220.418 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.259 local terms energy: -92.443473 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -18.468 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: 1 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -303.442380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.442380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.589889 (E_RNA) where: Base-Base interactions energy: -215.882 where: short stacking energy: -85.817 Base-Backbone interact. energy: 1.601 local terms energy: -89.309023 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -20.158 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: 4 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -295.716359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.716359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.362262 (E_RNA) where: Base-Base interactions energy: -212.038 where: short stacking energy: -90.619 Base-Backbone interact. energy: 2.104 local terms energy: -86.427855 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -20.823 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -218.279780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.279780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.472526 (E_RNA) where: Base-Base interactions energy: -153.950 where: short stacking energy: -54.434 Base-Backbone interact. energy: 2.065 local terms energy: -66.586843 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -239.568670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.568670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.815307 (E_RNA) where: Base-Base interactions energy: -168.105 where: short stacking energy: -56.358 Base-Backbone interact. energy: -1.198 local terms energy: -70.512125 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -212.783002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.783002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.223428 (E_RNA) where: Base-Base interactions energy: -141.934 where: short stacking energy: -56.188 Base-Backbone interact. energy: 1.977 local terms energy: -81.266355 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 8.440 (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: 111 Temperature: 0.900000 Total energy: -333.035576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.035576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.097659 (E_RNA) where: Base-Base interactions energy: -238.061 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.442 local terms energy: -94.594350 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -344.553679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.553679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.788573 (E_RNA) where: Base-Base interactions energy: -242.622 where: short stacking energy: -96.243 Base-Backbone interact. energy: -1.084 local terms energy: -101.082145 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -23.894 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: 6 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -318.838570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.838570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.965298 (E_RNA) where: Base-Base interactions energy: -228.730 where: short stacking energy: -82.367 Base-Backbone interact. energy: -0.422 local terms energy: -89.812422 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -22.016 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: 111 Temperature: 1.092857 Total energy: -296.774189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.774189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.841445 (E_RNA) where: Base-Base interactions energy: -200.190 where: short stacking energy: -79.493 Base-Backbone interact. energy: -0.227 local terms energy: -96.424175 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -22.772 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: 1 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -301.975581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.975581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.078305 (E_RNA) where: Base-Base interactions energy: -214.105 where: short stacking energy: -82.103 Base-Backbone interact. energy: -1.491 local terms energy: -86.482341 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -251.691431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.691431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.691431 (E_RNA) where: Base-Base interactions energy: -185.013 where: short stacking energy: -68.051 Base-Backbone interact. energy: -0.248 local terms energy: -66.430815 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -218.690193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.690193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.882938 (E_RNA) where: Base-Base interactions energy: -152.029 where: short stacking energy: -54.946 Base-Backbone interact. energy: -0.390 local terms energy: -66.463788 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -214.989396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.989396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.495793 (E_RNA) where: Base-Base interactions energy: -156.020 where: short stacking energy: -54.607 Base-Backbone interact. energy: -0.783 local terms energy: -63.692853 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -0.850 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -339.707649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.707649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.749134 (E_RNA) where: Base-Base interactions energy: -249.080 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.874 local terms energy: -89.794632 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -25.243 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: 112 Temperature: 0.964286 Total energy: -331.498386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.498386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.585264 (E_RNA) where: Base-Base interactions energy: -235.948 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.425 local terms energy: -95.212679 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -22.804 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: 112 Temperature: 1.028571 Total energy: -323.732309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.732309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.888287 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -95.630 Base-Backbone interact. energy: -0.064 local terms energy: -92.872981 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -18.172 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: 112 Temperature: 1.092857 Total energy: -310.594054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.594054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.739240 (E_RNA) where: Base-Base interactions energy: -218.410 where: short stacking energy: -89.053 Base-Backbone interact. energy: -0.381 local terms energy: -91.948710 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -22.152 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: 1 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -283.132498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.132498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.529766 (E_RNA) where: Base-Base interactions energy: -204.155 where: short stacking energy: -78.325 Base-Backbone interact. energy: 2.298 local terms energy: -81.671907 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -6.412 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -255.699061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.699061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.052064 (E_RNA) where: Base-Base interactions energy: -183.029 where: short stacking energy: -68.733 Base-Backbone interact. energy: -0.785 local terms energy: -72.238523 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -14.871 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -239.568337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.568337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.740272 (E_RNA) where: Base-Base interactions energy: -167.903 where: short stacking energy: -63.541 Base-Backbone interact. energy: -0.058 local terms energy: -71.778795 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -191.128435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.128435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.711750 (E_RNA) where: Base-Base interactions energy: -128.991 where: short stacking energy: -48.764 Base-Backbone interact. energy: 0.048 local terms energy: -70.768380 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -344.365991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.365991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.551691 (E_RNA) where: Base-Base interactions energy: -248.840 where: short stacking energy: -96.713 Base-Backbone interact. energy: -1.124 local terms energy: -94.586892 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -331.873197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.873197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.893394 (E_RNA) where: Base-Base interactions energy: -243.129 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.528 local terms energy: -88.236432 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -312.841669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.841669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.850434 (E_RNA) where: Base-Base interactions energy: -229.553 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.756 local terms energy: -82.541493 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -301.254741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.254741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.273072 (E_RNA) where: Base-Base interactions energy: -213.353 where: short stacking energy: -84.648 Base-Backbone interact. energy: -1.339 local terms energy: -86.580614 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -19.630 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: 4 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -291.933603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.933603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.995096 (E_RNA) where: Base-Base interactions energy: -207.017 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.677 local terms energy: -84.301254 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -18.133 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: 113 Temperature: 1.221429 Total energy: -248.542114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.542114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.852049 (E_RNA) where: Base-Base interactions energy: -175.327 where: short stacking energy: -65.854 Base-Backbone interact. energy: -0.492 local terms energy: -73.033480 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -247.207923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.207923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.264613 (E_RNA) where: Base-Base interactions energy: -184.099 where: short stacking energy: -62.836 Base-Backbone interact. energy: -0.351 local terms energy: -62.814500 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -12.636 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -205.341906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.341906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.700739 (E_RNA) where: Base-Base interactions energy: -135.011 where: short stacking energy: -54.287 Base-Backbone interact. energy: -1.227 local terms energy: -73.462966 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -334.066996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.066996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.066996 (E_RNA) where: Base-Base interactions energy: -242.151 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.673 local terms energy: -91.243661 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -334.836308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.836308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.927258 (E_RNA) where: Base-Base interactions energy: -241.723 where: short stacking energy: -95.367 Base-Backbone interact. energy: -0.429 local terms energy: -92.774407 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -310.115979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.115979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.263324 (E_RNA) where: Base-Base interactions energy: -222.860 where: short stacking energy: -86.774 Base-Backbone interact. energy: -0.138 local terms energy: -87.265442 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -297.736829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.736829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.974312 (E_RNA) where: Base-Base interactions energy: -204.729 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.406 local terms energy: -92.839514 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -20.216 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: 4 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -289.697842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.697842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.844571 (E_RNA) where: Base-Base interactions energy: -213.263 where: short stacking energy: -92.395 Base-Backbone interact. energy: -1.165 local terms energy: -75.416438 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -263.091055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.888043 (E_RNA) where: Base-Base interactions energy: -181.313 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.007 local terms energy: -82.567603 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -215.397577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.397577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.995650 (E_RNA) where: Base-Base interactions energy: -158.894 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.599 local terms energy: -58.502904 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -235.440645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.440645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.456076 (E_RNA) where: Base-Base interactions energy: -177.797 where: short stacking energy: -62.173 Base-Backbone interact. energy: 4.075 local terms energy: -61.733848 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: 0.912 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -339.797953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.797953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.948977 (E_RNA) where: Base-Base interactions energy: -249.064 where: short stacking energy: -100.739 Base-Backbone interact. energy: -1.856 local terms energy: -89.028725 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -22.362 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: 5 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -331.665217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.665217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.975440 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.232 local terms energy: -88.636175 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -315.545558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.545558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.782842 (E_RNA) where: Base-Base interactions energy: -224.529 where: short stacking energy: -92.235 Base-Backbone interact. energy: -0.549 local terms energy: -90.704662 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -306.880989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.880989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.912912 (E_RNA) where: Base-Base interactions energy: -219.642 where: short stacking energy: -88.584 Base-Backbone interact. energy: 0.426 local terms energy: -87.696813 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -22.044 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: 1 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -281.901237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.901237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.021235 (E_RNA) where: Base-Base interactions energy: -192.451 where: short stacking energy: -73.948 Base-Backbone interact. energy: -0.412 local terms energy: -89.158350 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -241.265569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.265569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.698781 (E_RNA) where: Base-Base interactions energy: -170.458 where: short stacking energy: -71.919 Base-Backbone interact. energy: -0.362 local terms energy: -70.878756 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -0.366 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -206.680498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.680498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.104206 (E_RNA) where: Base-Base interactions energy: -150.633 where: short stacking energy: -55.123 Base-Backbone interact. energy: 0.281 local terms energy: -62.751848 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -233.495723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.495723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.807353 (E_RNA) where: Base-Base interactions energy: -167.678 where: short stacking energy: -54.490 Base-Backbone interact. energy: -0.268 local terms energy: -65.860677 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -338.290286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.290286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.461769 (E_RNA) where: Base-Base interactions energy: -240.561 where: short stacking energy: -92.503 Base-Backbone interact. energy: 0.428 local terms energy: -98.328826 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -334.761858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.761858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.772981 (E_RNA) where: Base-Base interactions energy: -235.044 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.671 local terms energy: -99.057215 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -321.550187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.550187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.640518 (E_RNA) where: Base-Base interactions energy: -233.256 where: short stacking energy: -97.710 Base-Backbone interact. energy: -0.791 local terms energy: -87.592847 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -296.708478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.708478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.722440 (E_RNA) where: Base-Base interactions energy: -218.285 where: short stacking energy: -72.100 Base-Backbone interact. energy: -1.279 local terms energy: -77.158297 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -296.871008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.871008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.122458 (E_RNA) where: Base-Base interactions energy: -213.179 where: short stacking energy: -81.771 Base-Backbone interact. energy: -0.376 local terms energy: -83.567227 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -18.097 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: 116 Temperature: 1.221429 Total energy: -242.302963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.302963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.456824 (E_RNA) where: Base-Base interactions energy: -173.801 where: short stacking energy: -61.654 Base-Backbone interact. energy: -1.248 local terms energy: -67.407310 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: 0.608 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -227.885117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.885117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.565577 (E_RNA) where: Base-Base interactions energy: -153.528 where: short stacking energy: -59.996 Base-Backbone interact. energy: 0.271 local terms energy: -82.309061 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -187.230785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.230785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.688712 (E_RNA) where: Base-Base interactions energy: -129.650 where: short stacking energy: -52.096 Base-Backbone interact. energy: -0.479 local terms energy: -62.558816 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -339.459113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.459113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.478288 (E_RNA) where: Base-Base interactions energy: -242.370 where: short stacking energy: -96.231 Base-Backbone interact. energy: -0.595 local terms energy: -96.513003 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -23.196 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: 6 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -331.010010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.010010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.051727 (E_RNA) where: Base-Base interactions energy: -229.087 where: short stacking energy: -96.434 Base-Backbone interact. energy: -0.472 local terms energy: -101.492788 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -26.112 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: 117 Temperature: 1.028571 Total energy: -326.341281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.341281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.437944 (E_RNA) where: Base-Base interactions energy: -241.707 where: short stacking energy: -96.052 Base-Backbone interact. energy: -1.142 local terms energy: -83.588956 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -289.305576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.305576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.336013 (E_RNA) where: Base-Base interactions energy: -210.075 where: short stacking energy: -78.680 Base-Backbone interact. energy: -0.363 local terms energy: -78.897936 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -279.978890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.978890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.031427 (E_RNA) where: Base-Base interactions energy: -199.236 where: short stacking energy: -69.031 Base-Backbone interact. energy: -0.171 local terms energy: -80.624928 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -16.143 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: 7 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -249.766750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.766750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.227011 (E_RNA) where: Base-Base interactions energy: -171.215 where: short stacking energy: -71.274 Base-Backbone interact. energy: 0.376 local terms energy: -80.388576 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -227.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.397634 (E_RNA) where: Base-Base interactions energy: -157.636 where: short stacking energy: -66.177 Base-Backbone interact. energy: 0.270 local terms energy: -73.031933 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 2.573 (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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -204.353433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.353433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.215084 (E_RNA) where: Base-Base interactions energy: -133.337 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.168 local terms energy: -73.710348 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -10.973 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -329.044577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.044577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.097271 (E_RNA) where: Base-Base interactions energy: -233.927 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.233 local terms energy: -94.937438 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -337.656855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.656855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.811799 (E_RNA) where: Base-Base interactions energy: -238.318 where: short stacking energy: -88.828 Base-Backbone interact. energy: -1.237 local terms energy: -98.256173 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -24.774 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: 8 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -321.361227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.361227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.390953 (E_RNA) where: Base-Base interactions energy: -224.455 where: short stacking energy: -89.490 Base-Backbone interact. energy: -0.689 local terms energy: -96.246484 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -22.271 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: 1 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -285.329491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.329491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.329491 (E_RNA) where: Base-Base interactions energy: -203.717 where: short stacking energy: -75.532 Base-Backbone interact. energy: 0.393 local terms energy: -82.005705 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -272.781467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.781467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.870864 (E_RNA) where: Base-Base interactions energy: -187.038 where: short stacking energy: -72.147 Base-Backbone interact. energy: -0.946 local terms energy: -84.887133 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -225.653694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.653694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604405 (E_RNA) where: Base-Base interactions energy: -160.129 where: short stacking energy: -62.170 Base-Backbone interact. energy: -0.287 local terms energy: -67.188115 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -242.252913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.252913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.349020 (E_RNA) where: Base-Base interactions energy: -167.636 where: short stacking energy: -67.448 Base-Backbone interact. energy: -0.099 local terms energy: -74.613329 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -181.488127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.488127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.898678 (E_RNA) where: Base-Base interactions energy: -122.952 where: short stacking energy: -50.692 Base-Backbone interact. energy: 1.318 local terms energy: -66.264789 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -336.535241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.535241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.598108 (E_RNA) where: Base-Base interactions energy: -240.085 where: short stacking energy: -92.876 Base-Backbone interact. energy: -0.265 local terms energy: -96.247694 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -24.600 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: 119 Temperature: 0.964286 Total energy: -332.124605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.124605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.170639 (E_RNA) where: Base-Base interactions energy: -237.163 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.998 local terms energy: -94.009847 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -323.601606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.601606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.825145 (E_RNA) where: Base-Base interactions energy: -229.889 where: short stacking energy: -91.357 Base-Backbone interact. energy: -1.084 local terms energy: -92.851930 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -291.902325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.902325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.021261 (E_RNA) where: Base-Base interactions energy: -213.069 where: short stacking energy: -85.109 Base-Backbone interact. energy: -0.824 local terms energy: -78.128709 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -303.965530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.965530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.048300 (E_RNA) where: Base-Base interactions energy: -222.729 where: short stacking energy: -82.695 Base-Backbone interact. energy: -0.401 local terms energy: -80.918081 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -249.949764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.949764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.992651 (E_RNA) where: Base-Base interactions energy: -172.109 where: short stacking energy: -66.594 Base-Backbone interact. energy: 0.613 local terms energy: -78.497341 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -221.751598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.751598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.774685 (E_RNA) where: Base-Base interactions energy: -163.684 where: short stacking energy: -46.571 Base-Backbone interact. energy: -0.154 local terms energy: -57.937384 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -202.956221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.956221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.297915 (E_RNA) where: Base-Base interactions energy: -131.240 where: short stacking energy: -55.639 Base-Backbone interact. energy: -0.609 local terms energy: -74.449433 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -325.718821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.718821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.823636 (E_RNA) where: Base-Base interactions energy: -226.113 where: short stacking energy: -88.323 Base-Backbone interact. energy: -0.277 local terms energy: -99.433646 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -25.288 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: 120 Temperature: 0.964286 Total energy: -337.706825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.706825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.866144 (E_RNA) where: Base-Base interactions energy: -238.920 where: short stacking energy: -94.788 Base-Backbone interact. energy: 0.560 local terms energy: -99.506086 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -319.130773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.130773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.231917 (E_RNA) where: Base-Base interactions energy: -228.656 where: short stacking energy: -92.800 Base-Backbone interact. energy: -0.824 local terms energy: -89.752298 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -25.130 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: 1 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -281.946625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.946625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.997187 (E_RNA) where: Base-Base interactions energy: -205.051 where: short stacking energy: -72.073 Base-Backbone interact. energy: -1.255 local terms energy: -75.691339 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -13.280 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: 120 Temperature: 1.157143 Total energy: -302.696801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.856795 (E_RNA) where: Base-Base interactions energy: -215.112 where: short stacking energy: -79.075 Base-Backbone interact. energy: -0.287 local terms energy: -87.457512 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -258.877905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.877905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.368874 (E_RNA) where: Base-Base interactions energy: -174.095 where: short stacking energy: -65.869 Base-Backbone interact. energy: 0.774 local terms energy: -86.047866 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -16.175 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: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -231.304259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.304259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.879495 (E_RNA) where: Base-Base interactions energy: -167.712 where: short stacking energy: -54.359 Base-Backbone interact. energy: 0.732 local terms energy: -64.899147 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -6.520 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -196.105483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.105483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.984607 (E_RNA) where: Base-Base interactions energy: -128.649 where: short stacking energy: -51.541 Base-Backbone interact. energy: -0.037 local terms energy: -75.298411 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 7.879 (S_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: 121 Temperature: 0.900000 Total energy: -329.941199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.941199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.030404 (E_RNA) where: Base-Base interactions energy: -238.647 where: short stacking energy: -90.668 Base-Backbone interact. energy: -0.234 local terms energy: -91.149311 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -20.019 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: 121 Temperature: 0.964286 Total energy: -336.344233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.344233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.635860 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.503 local terms energy: -95.854914 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -316.228944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.228944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.289178 (E_RNA) where: Base-Base interactions energy: -229.643 where: short stacking energy: -92.072 Base-Backbone interact. energy: -1.550 local terms energy: -85.095900 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -23.808 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: 121 Temperature: 1.092857 Total energy: -289.319194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.319194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.369619 (E_RNA) where: Base-Base interactions energy: -208.165 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.209 local terms energy: -80.995508 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -18.599 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: 1 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -281.411671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.411671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634890 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -75.458 Base-Backbone interact. energy: 0.955 local terms energy: -85.467836 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -220.896155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.896155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.038259 (E_RNA) where: Base-Base interactions energy: -159.350 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.616 local terms energy: -61.071625 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -9.335 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: 121 Temperature: 1.285714 Total energy: -236.598721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.598721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.851181 (E_RNA) where: Base-Base interactions energy: -168.404 where: short stacking energy: -62.152 Base-Backbone interact. energy: -0.499 local terms energy: -67.948595 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -210.051230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.051230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.593955 (E_RNA) where: Base-Base interactions energy: -137.344 where: short stacking energy: -52.984 Base-Backbone interact. energy: -0.043 local terms energy: -78.207159 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -339.573947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.650082 (E_RNA) where: Base-Base interactions energy: -248.747 where: short stacking energy: -94.398 Base-Backbone interact. energy: -0.536 local terms energy: -90.367994 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -24.366 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: 6 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -323.035290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.035290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.204322 (E_RNA) where: Base-Base interactions energy: -228.273 where: short stacking energy: -88.514 Base-Backbone interact. energy: -0.622 local terms energy: -94.308763 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -23.520 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: 122 Temperature: 1.028571 Total energy: -317.865218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.865218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.954078 (E_RNA) where: Base-Base interactions energy: -228.269 where: short stacking energy: -93.427 Base-Backbone interact. energy: -1.165 local terms energy: -88.520512 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -308.993795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.993795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.084550 (E_RNA) where: Base-Base interactions energy: -222.705 where: short stacking energy: -97.473 Base-Backbone interact. energy: -0.681 local terms energy: -85.698530 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -287.589979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.589979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.679672 (E_RNA) where: Base-Base interactions energy: -208.888 where: short stacking energy: -82.176 Base-Backbone interact. energy: -0.128 local terms energy: -78.663106 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -15.710 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: 122 Temperature: 1.221429 Total energy: -234.513917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.513917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.738309 (E_RNA) where: Base-Base interactions energy: -167.702 where: short stacking energy: -55.379 Base-Backbone interact. energy: -0.572 local terms energy: -66.464752 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -243.379751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.379751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.600622 (E_RNA) where: Base-Base interactions energy: -165.745 where: short stacking energy: -58.406 Base-Backbone interact. energy: 1.479 local terms energy: -79.334077 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -180.249674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.249674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.612878 (E_RNA) where: Base-Base interactions energy: -132.705 where: short stacking energy: -48.000 Base-Backbone interact. energy: 4.719 local terms energy: -58.626287 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -359.982510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.982510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.997967 (E_RNA) where: Base-Base interactions energy: -264.030 where: short stacking energy: -104.082 Base-Backbone interact. energy: -0.961 local terms energy: -95.007440 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -336.020074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.020074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.029641 (E_RNA) where: Base-Base interactions energy: -232.813 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.125 local terms energy: -103.092236 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -21.933 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: 123 Temperature: 1.028571 Total energy: -314.628218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.628218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.054405 (E_RNA) where: Base-Base interactions energy: -222.239 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.521 local terms energy: -92.294879 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -20.727 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: 4 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -308.937027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.937027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.937426 (E_RNA) where: Base-Base interactions energy: -218.696 where: short stacking energy: -89.075 Base-Backbone interact. energy: -0.447 local terms energy: -89.794250 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -284.951054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.951054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.062360 (E_RNA) where: Base-Base interactions energy: -216.665 where: short stacking energy: -80.925 Base-Backbone interact. energy: 1.345 local terms energy: -69.742620 where: bonds (distance) C4'-P energy: -9.916 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -265.252732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.252732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.650984 (E_RNA) where: Base-Base interactions energy: -181.935 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.313 local terms energy: -83.402799 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -247.241220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.241220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.448035 (E_RNA) where: Base-Base interactions energy: -178.032 where: short stacking energy: -61.063 Base-Backbone interact. energy: -0.620 local terms energy: -68.796119 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -183.222993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.222993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.161806 (E_RNA) where: Base-Base interactions energy: -124.422 where: short stacking energy: -45.742 Base-Backbone interact. energy: -0.918 local terms energy: -67.822204 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. 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: -345.844186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.844186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.087385 (E_RNA) where: Base-Base interactions energy: -255.835 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.026 local terms energy: -90.227104 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -23.387 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: 6 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -328.234845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.234845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.404743 (E_RNA) where: Base-Base interactions energy: -232.647 where: short stacking energy: -95.525 Base-Backbone interact. energy: 0.071 local terms energy: -95.828241 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -24.090 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: 124 Temperature: 1.028571 Total energy: -317.694278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.694278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.743211 (E_RNA) where: Base-Base interactions energy: -222.782 where: short stacking energy: -89.009 Base-Backbone interact. energy: 0.280 local terms energy: -95.241229 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -303.155523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.155523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.289106 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -90.142 Base-Backbone interact. energy: -0.457 local terms energy: -79.232587 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -270.470650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.470650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.612112 (E_RNA) where: Base-Base interactions energy: -206.191 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.321 local terms energy: -64.099179 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -247.813431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.813431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.090621 (E_RNA) where: Base-Base interactions energy: -178.996 where: short stacking energy: -70.170 Base-Backbone interact. energy: 0.016 local terms energy: -69.110292 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -238.558484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.558484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.792515 (E_RNA) where: Base-Base interactions energy: -174.624 where: short stacking energy: -61.650 Base-Backbone interact. energy: -0.946 local terms energy: -63.221972 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -8.575 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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -207.466014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.466014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.387472 (E_RNA) where: Base-Base interactions energy: -151.502 where: short stacking energy: -53.318 Base-Backbone interact. energy: 2.758 local terms energy: -59.642712 where: bonds (distance) C4'-P energy: -8.284 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -331.767055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.767055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.785369 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -94.285 Base-Backbone interact. energy: 1.153 local terms energy: -82.744353 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -335.906175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.906175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.031642 (E_RNA) where: Base-Base interactions energy: -243.535 where: short stacking energy: -95.309 Base-Backbone interact. energy: -1.085 local terms energy: -91.412181 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -318.559649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.559649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.644211 (E_RNA) where: Base-Base interactions energy: -227.428 where: short stacking energy: -86.865 Base-Backbone interact. energy: -0.532 local terms energy: -90.684019 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -312.032460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.032460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.032460 (E_RNA) where: Base-Base interactions energy: -217.757 where: short stacking energy: -82.229 Base-Backbone interact. energy: -0.616 local terms energy: -93.659544 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -302.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.641692 (E_RNA) where: Base-Base interactions energy: -225.410 where: short stacking energy: -88.612 Base-Backbone interact. energy: 0.118 local terms energy: -77.350279 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -10.815 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -18.009 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: 125 Temperature: 1.221429 Total energy: -254.389898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.389898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.508505 (E_RNA) where: Base-Base interactions energy: -179.513 where: short stacking energy: -63.528 Base-Backbone interact. energy: -0.698 local terms energy: -74.297476 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -14.901 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: 3 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -246.167399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.167399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.079098 (E_RNA) where: Base-Base interactions energy: -170.170 where: short stacking energy: -69.259 Base-Backbone interact. energy: -0.052 local terms energy: -77.856843 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -225.371294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.371294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.975096 (E_RNA) where: Base-Base interactions energy: -163.493 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.636 local terms energy: -61.845806 where: bonds (distance) C4'-P energy: -4.130 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -335.858640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.858640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.013608 (E_RNA) where: Base-Base interactions energy: -246.139 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.652 local terms energy: -89.222644 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -334.156814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.156814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.257203 (E_RNA) where: Base-Base interactions energy: -243.876 where: short stacking energy: -90.205 Base-Backbone interact. energy: -0.341 local terms energy: -90.039550 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -22.845 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: 126 Temperature: 1.028571 Total energy: -310.336672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.336672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.485026 (E_RNA) where: Base-Base interactions energy: -220.631 where: short stacking energy: -87.164 Base-Backbone interact. energy: 2.312 local terms energy: -92.165997 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -22.059 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: 126 Temperature: 1.092857 Total energy: -306.374779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.374779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.462556 (E_RNA) where: Base-Base interactions energy: -207.499 where: short stacking energy: -75.721 Base-Backbone interact. energy: 0.674 local terms energy: -99.637618 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -21.515 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: 1 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -287.623380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.623380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.731244 (E_RNA) where: Base-Base interactions energy: -201.611 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.668 local terms energy: -85.451958 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -229.044309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.044309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.969058 (E_RNA) where: Base-Base interactions energy: -150.429 where: short stacking energy: -53.824 Base-Backbone interact. energy: -0.655 local terms energy: -79.885825 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -221.495983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.495983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.250870 (E_RNA) where: Base-Base interactions energy: -147.001 where: short stacking energy: -54.842 Base-Backbone interact. energy: -1.596 local terms energy: -73.653941 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -14.973 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -254.842505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.842505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.173380 (E_RNA) where: Base-Base interactions energy: -182.509 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.661 local terms energy: -72.003581 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -15.609 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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -327.895688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.895688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.001815 (E_RNA) where: Base-Base interactions energy: -231.681 where: short stacking energy: -91.465 Base-Backbone interact. energy: -0.080 local terms energy: -96.241247 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -330.447132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.447132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.452092 (E_RNA) where: Base-Base interactions energy: -240.725 where: short stacking energy: -94.929 Base-Backbone interact. energy: -0.587 local terms energy: -89.140260 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -321.374190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.374190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.612865 (E_RNA) where: Base-Base interactions energy: -224.139 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.332 local terms energy: -97.142271 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -24.061 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: 8 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -313.101370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.101370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.224235 (E_RNA) where: Base-Base interactions energy: -213.160 where: short stacking energy: -87.131 Base-Backbone interact. energy: 0.186 local terms energy: -100.250146 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -290.152734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.195949 (E_RNA) where: Base-Base interactions energy: -199.910 where: short stacking energy: -74.185 Base-Backbone interact. energy: -0.448 local terms energy: -89.837465 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -245.512363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.512363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.594926 (E_RNA) where: Base-Base interactions energy: -175.926 where: short stacking energy: -66.142 Base-Backbone interact. energy: 0.167 local terms energy: -69.835588 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -240.404220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.404220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.575093 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -64.754 Base-Backbone interact. energy: 0.712 local terms energy: -73.806128 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -14.469 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: 127 Temperature: 1.350000 Total energy: -244.038849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.038849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.121409 (E_RNA) where: Base-Base interactions energy: -171.578 where: short stacking energy: -64.369 Base-Backbone interact. energy: -0.444 local terms energy: -72.099715 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -334.543691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.543691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.588278 (E_RNA) where: Base-Base interactions energy: -245.481 where: short stacking energy: -103.530 Base-Backbone interact. energy: -0.342 local terms energy: -88.765216 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -26.813 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: 128 Temperature: 0.964286 Total energy: -339.387930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.387930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.431948 (E_RNA) where: Base-Base interactions energy: -242.682 where: short stacking energy: -93.210 Base-Backbone interact. energy: -0.211 local terms energy: -96.539000 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -21.713 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: 6 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -321.109811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.109811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.201144 (E_RNA) where: Base-Base interactions energy: -223.670 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.615 local terms energy: -96.915364 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -305.437885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.437885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.578675 (E_RNA) where: Base-Base interactions energy: -214.473 where: short stacking energy: -85.968 Base-Backbone interact. energy: 0.208 local terms energy: -91.313647 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -21.424 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: 1 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -306.915197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.915197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.987208 (E_RNA) where: Base-Base interactions energy: -215.351 where: short stacking energy: -82.378 Base-Backbone interact. energy: 3.174 local terms energy: -94.810154 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -24.322 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: 2 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -262.358649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.358649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.948457 (E_RNA) where: Base-Base interactions energy: -186.958 where: short stacking energy: -70.174 Base-Backbone interact. energy: -1.401 local terms energy: -74.589349 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -239.286395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.286395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.318268 (E_RNA) where: Base-Base interactions energy: -159.330 where: short stacking energy: -62.291 Base-Backbone interact. energy: 4.348 local terms energy: -84.337102 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -224.270992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.687512 (E_RNA) where: Base-Base interactions energy: -161.112 where: short stacking energy: -54.142 Base-Backbone interact. energy: -1.298 local terms energy: -62.277634 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -334.350195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.350195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.530791 (E_RNA) where: Base-Base interactions energy: -231.993 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.603 local terms energy: -101.934496 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -329.061139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.061139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.090350 (E_RNA) where: Base-Base interactions energy: -235.705 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.472 local terms energy: -92.913297 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -12.460 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -308.663232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.663232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.758059 (E_RNA) where: Base-Base interactions energy: -220.806 where: short stacking energy: -85.295 Base-Backbone interact. energy: 0.542 local terms energy: -88.493821 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -316.924943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.924943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.937961 (E_RNA) where: Base-Base interactions energy: -232.718 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.504 local terms energy: -83.714977 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -298.946113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.946113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.967898 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -83.798 Base-Backbone interact. energy: -1.348 local terms energy: -82.652963 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -256.246129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.246129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.677057 (E_RNA) where: Base-Base interactions energy: -189.581 where: short stacking energy: -70.763 Base-Backbone interact. energy: 2.002 local terms energy: -69.098638 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -264.821945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.821945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.494566 (E_RNA) where: Base-Base interactions energy: -180.202 where: short stacking energy: -68.741 Base-Backbone interact. energy: -0.107 local terms energy: -85.185459 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -229.495749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.495749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.496407 (E_RNA) where: Base-Base interactions energy: -161.151 where: short stacking energy: -57.024 Base-Backbone interact. energy: 1.693 local terms energy: -71.038102 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -326.229512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.229512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.320239 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -88.682 Base-Backbone interact. energy: 0.345 local terms energy: -94.510375 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -326.533399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.533399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.712817 (E_RNA) where: Base-Base interactions energy: -240.799 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.590 local terms energy: -85.324039 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -330.111014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.111014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.730020 (E_RNA) where: Base-Base interactions energy: -233.650 where: short stacking energy: -85.710 Base-Backbone interact. energy: -0.860 local terms energy: -96.220030 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -312.410992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.410992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.519232 (E_RNA) where: Base-Base interactions energy: -218.814 where: short stacking energy: -84.904 Base-Backbone interact. energy: -0.347 local terms energy: -93.358552 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -305.199366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.199366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.403129 (E_RNA) where: Base-Base interactions energy: -213.065 where: short stacking energy: -85.865 Base-Backbone interact. energy: -0.258 local terms energy: -92.080409 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -259.044676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.044676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.026245 (E_RNA) where: Base-Base interactions energy: -185.221 where: short stacking energy: -74.726 Base-Backbone interact. energy: 0.653 local terms energy: -75.459149 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -241.681104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.681104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.115482 (E_RNA) where: Base-Base interactions energy: -181.332 where: short stacking energy: -71.238 Base-Backbone interact. energy: 0.836 local terms energy: -61.619210 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -9.446 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -16.091 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: 130 Temperature: 1.350000 Total energy: -245.123826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.123826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.461575 (E_RNA) where: Base-Base interactions energy: -173.583 where: short stacking energy: -74.729 Base-Backbone interact. energy: -0.330 local terms energy: -71.548693 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -4.313 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -16.861 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -326.965303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.965303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.260383 (E_RNA) where: Base-Base interactions energy: -239.122 where: short stacking energy: -89.414 Base-Backbone interact. energy: 5.253 local terms energy: -93.391304 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -338.362976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.362976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.396428 (E_RNA) where: Base-Base interactions energy: -237.173 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.421 local terms energy: -100.802286 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -23.592 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: 131 Temperature: 1.028571 Total energy: -302.645915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.645915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.928854 (E_RNA) where: Base-Base interactions energy: -218.831 where: short stacking energy: -82.455 Base-Backbone interact. energy: -0.403 local terms energy: -83.695416 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -307.091137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.091137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.243014 (E_RNA) where: Base-Base interactions energy: -220.218 where: short stacking energy: -82.056 Base-Backbone interact. energy: -1.075 local terms energy: -85.950643 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -20.259 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: 8 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -296.122674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.122674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.266669 (E_RNA) where: Base-Base interactions energy: -206.500 where: short stacking energy: -83.212 Base-Backbone interact. energy: -0.571 local terms energy: -89.195154 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -18.832 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: 7 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -237.432976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.432976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.223845 (E_RNA) where: Base-Base interactions energy: -167.964 where: short stacking energy: -71.031 Base-Backbone interact. energy: 0.325 local terms energy: -70.584180 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -14.107 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -240.930484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.930484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.126629 (E_RNA) where: Base-Base interactions energy: -173.444 where: short stacking energy: -75.004 Base-Backbone interact. energy: -0.542 local terms energy: -71.140622 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -9.203 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -247.080757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.080757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.080757 (E_RNA) where: Base-Base interactions energy: -164.080 where: short stacking energy: -56.705 Base-Backbone interact. energy: 1.135 local terms energy: -84.135684 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -340.731449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.731449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.731449 (E_RNA) where: Base-Base interactions energy: -236.325 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.645 local terms energy: -103.761434 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 0.964286 Total energy: -317.966063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.966063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.990558 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -82.991 Base-Backbone interact. energy: 0.468 local terms energy: -84.674351 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -307.716295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.716295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.746968 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.565 local terms energy: -90.401895 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -307.905739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.905739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.919201 (E_RNA) where: Base-Base interactions energy: -216.770 where: short stacking energy: -81.004 Base-Backbone interact. energy: -0.576 local terms energy: -90.572612 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -296.909549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.909549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.032521 (E_RNA) where: Base-Base interactions energy: -211.194 where: short stacking energy: -79.451 Base-Backbone interact. energy: -0.657 local terms energy: -85.181218 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -18.857 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: 7 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -253.999950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.999950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.098394 (E_RNA) where: Base-Base interactions energy: -181.134 where: short stacking energy: -60.326 Base-Backbone interact. energy: 1.234 local terms energy: -74.198289 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -250.450272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.450272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.576218 (E_RNA) where: Base-Base interactions energy: -177.063 where: short stacking energy: -68.501 Base-Backbone interact. energy: -0.105 local terms energy: -73.408479 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -235.375258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.375258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.319237 (E_RNA) where: Base-Base interactions energy: -176.411 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.036 local terms energy: -60.871621 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -339.156512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.156512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.437623 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -96.944 Base-Backbone interact. energy: -0.550 local terms energy: -95.679429 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -314.424298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.424298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.426275 (E_RNA) where: Base-Base interactions energy: -217.895 where: short stacking energy: -85.276 Base-Backbone interact. energy: -0.558 local terms energy: -95.973391 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -307.989483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.989483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.050771 (E_RNA) where: Base-Base interactions energy: -225.512 where: short stacking energy: -80.020 Base-Backbone interact. energy: -1.371 local terms energy: -81.167608 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -16.252 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: 8 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -312.510339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.510339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.745843 (E_RNA) where: Base-Base interactions energy: -225.796 where: short stacking energy: -98.850 Base-Backbone interact. energy: -0.637 local terms energy: -86.313697 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -300.569905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.569905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.775586 (E_RNA) where: Base-Base interactions energy: -208.944 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.542 local terms energy: -91.289602 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -21.488 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: 133 Temperature: 1.221429 Total energy: -259.189858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.189858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.246583 (E_RNA) where: Base-Base interactions energy: -185.228 where: short stacking energy: -67.500 Base-Backbone interact. energy: 0.584 local terms energy: -74.602286 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -236.128862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.128862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.140214 (E_RNA) where: Base-Base interactions energy: -166.718 where: short stacking energy: -55.270 Base-Backbone interact. energy: -0.572 local terms energy: -68.849619 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -216.299045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.299045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.356605 (E_RNA) where: Base-Base interactions energy: -160.308 where: short stacking energy: -61.836 Base-Backbone interact. energy: -0.055 local terms energy: -56.993649 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -1.553 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -339.840614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.840614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.930459 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.480 local terms energy: -97.564512 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -26.185 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: 1 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -313.977705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.977705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.988532 (E_RNA) where: Base-Base interactions energy: -226.448 where: short stacking energy: -84.632 Base-Backbone interact. energy: -0.451 local terms energy: -87.089800 where: bonds (distance) C4'-P energy: -10.444 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -312.909182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.909182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.172721 (E_RNA) where: Base-Base interactions energy: -223.311 where: short stacking energy: -92.902 Base-Backbone interact. energy: -1.036 local terms energy: -88.825318 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -310.267318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.267318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.453768 (E_RNA) where: Base-Base interactions energy: -221.919 where: short stacking energy: -79.625 Base-Backbone interact. energy: -0.753 local terms energy: -87.782067 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -19.998 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: 6 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -299.320462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.320462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.331787 (E_RNA) where: Base-Base interactions energy: -215.076 where: short stacking energy: -75.783 Base-Backbone interact. energy: -0.950 local terms energy: -83.305983 where: bonds (distance) C4'-P energy: -8.827 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -271.865830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.865830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.048223 (E_RNA) where: Base-Base interactions energy: -192.031 where: short stacking energy: -63.961 Base-Backbone interact. energy: -0.429 local terms energy: -79.587961 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -228.889190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.889190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.759340 (E_RNA) where: Base-Base interactions energy: -152.818 where: short stacking energy: -72.968 Base-Backbone interact. energy: 1.222 local terms energy: -82.163660 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -207.072100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.072100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.371608 (E_RNA) where: Base-Base interactions energy: -149.017 where: short stacking energy: -54.812 Base-Backbone interact. energy: 0.177 local terms energy: -64.532358 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 6.300 (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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -338.779128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.779128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.093323 (E_RNA) where: Base-Base interactions energy: -238.778 where: short stacking energy: -88.860 Base-Backbone interact. energy: -0.735 local terms energy: -99.580346 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -306.193621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.193621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.281164 (E_RNA) where: Base-Base interactions energy: -216.841 where: short stacking energy: -94.730 Base-Backbone interact. energy: -0.182 local terms energy: -89.257846 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -22.204 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: 1 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -311.116711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.116711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.136128 (E_RNA) where: Base-Base interactions energy: -228.272 where: short stacking energy: -91.519 Base-Backbone interact. energy: -0.735 local terms energy: -82.129156 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -21.908 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: 5 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -314.634351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.634351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.884422 (E_RNA) where: Base-Base interactions energy: -225.709 where: short stacking energy: -85.800 Base-Backbone interact. energy: 0.431 local terms energy: -89.605971 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -293.548560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.548560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.632928 (E_RNA) where: Base-Base interactions energy: -220.652 where: short stacking energy: -77.495 Base-Backbone interact. energy: 3.348 local terms energy: -76.328920 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -18.057 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: 135 Temperature: 1.221429 Total energy: -275.836761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.836761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.966028 (E_RNA) where: Base-Base interactions energy: -205.070 where: short stacking energy: -71.882 Base-Backbone interact. energy: 1.352 local terms energy: -72.247691 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -211.730228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.730228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.482577 (E_RNA) where: Base-Base interactions energy: -147.383 where: short stacking energy: -59.232 Base-Backbone interact. energy: -0.104 local terms energy: -66.995198 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -206.323837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.323837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.183672 (E_RNA) where: Base-Base interactions energy: -143.984 where: short stacking energy: -46.306 Base-Backbone interact. energy: -0.596 local terms energy: -64.603323 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -334.112034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.112034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.390818 (E_RNA) where: Base-Base interactions energy: -235.713 where: short stacking energy: -99.732 Base-Backbone interact. energy: 0.002 local terms energy: -98.679106 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -324.475364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.475364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.650075 (E_RNA) where: Base-Base interactions energy: -225.877 where: short stacking energy: -95.145 Base-Backbone interact. energy: 0.417 local terms energy: -99.190138 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -310.823636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.823636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.899927 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.334 local terms energy: -83.907894 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -16.096 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: 1 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -318.736366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.736366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.768659 (E_RNA) where: Base-Base interactions energy: -229.579 where: short stacking energy: -91.529 Base-Backbone interact. energy: 1.288 local terms energy: -90.477732 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -20.606 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: 6 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -290.696215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.696215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.882655 (E_RNA) where: Base-Base interactions energy: -203.714 where: short stacking energy: -63.626 Base-Backbone interact. energy: -0.150 local terms energy: -87.019169 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -265.323944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.323944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.473129 (E_RNA) where: Base-Base interactions energy: -192.529 where: short stacking energy: -71.238 Base-Backbone interact. energy: 0.281 local terms energy: -73.225116 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -239.020736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.020736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.235013 (E_RNA) where: Base-Base interactions energy: -176.995 where: short stacking energy: -63.672 Base-Backbone interact. energy: -0.114 local terms energy: -62.126237 where: bonds (distance) C4'-P energy: -8.450 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -168.054590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.054590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.603270 (E_RNA) where: Base-Base interactions energy: -110.762 where: short stacking energy: -39.542 Base-Backbone interact. energy: -0.323 local terms energy: -62.518685 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 5.549 (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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -342.045992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.045992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.075302 (E_RNA) where: Base-Base interactions energy: -240.552 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.566 local terms energy: -100.957307 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -21.762 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: 137 Temperature: 0.964286 Total energy: -318.942958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.942958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.983758 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -85.198 Base-Backbone interact. energy: 1.724 local terms energy: -99.318989 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -317.956819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.956819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983051 (E_RNA) where: Base-Base interactions energy: -223.697 where: short stacking energy: -84.809 Base-Backbone interact. energy: 0.770 local terms energy: -95.055756 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -309.427908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.427908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.950897 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.632 local terms energy: -88.617728 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -22.267 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: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -300.772230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.772230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.847458 (E_RNA) where: Base-Base interactions energy: -219.648 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.737 local terms energy: -80.462361 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -250.195597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.195597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.351706 (E_RNA) where: Base-Base interactions energy: -183.282 where: short stacking energy: -65.659 Base-Backbone interact. energy: -0.858 local terms energy: -66.211782 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -12.620 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: 137 Temperature: 1.285714 Total energy: -266.315974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.315974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.522377 (E_RNA) where: Base-Base interactions energy: -197.781 where: short stacking energy: -77.276 Base-Backbone interact. energy: 0.153 local terms energy: -68.893721 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -17.483 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -186.198056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.198056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.207505 (E_RNA) where: Base-Base interactions energy: -131.968 where: short stacking energy: -61.543 Base-Backbone interact. energy: -0.820 local terms energy: -56.419903 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -333.441509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.441509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.471324 (E_RNA) where: Base-Base interactions energy: -232.243 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.304 local terms energy: -100.924134 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -23.635 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: 138 Temperature: 0.964286 Total energy: -332.960269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.960269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.982010 (E_RNA) where: Base-Base interactions energy: -232.882 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.935 local terms energy: -99.164740 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -324.590790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.590790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.780762 (E_RNA) where: Base-Base interactions energy: -240.266 where: short stacking energy: -85.395 Base-Backbone interact. energy: -0.414 local terms energy: -84.100921 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -17.357 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: 1 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -306.311090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.311090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.581593 (E_RNA) where: Base-Base interactions energy: -222.967 where: short stacking energy: -91.116 Base-Backbone interact. energy: -0.877 local terms energy: -82.737321 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -283.619933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.619933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.653175 (E_RNA) where: Base-Base interactions energy: -214.645 where: short stacking energy: -78.076 Base-Backbone interact. energy: -0.606 local terms energy: -68.402866 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -248.460867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.460867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.698401 (E_RNA) where: Base-Base interactions energy: -183.527 where: short stacking energy: -76.677 Base-Backbone interact. energy: -0.194 local terms energy: -65.977498 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 1.238 (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: 138 Temperature: 1.285714 Total energy: -220.924632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.924632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.290739 (E_RNA) where: Base-Base interactions energy: -161.040 where: short stacking energy: -57.625 Base-Backbone interact. energy: 1.306 local terms energy: -61.556331 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -238.430024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.430024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.741230 (E_RNA) where: Base-Base interactions energy: -169.018 where: short stacking energy: -68.111 Base-Backbone interact. energy: 1.633 local terms energy: -74.355405 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 3.311 (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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -337.542952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.566611 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -97.252 Base-Backbone interact. energy: -0.410 local terms energy: -99.107665 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -21.835 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: 139 Temperature: 0.964286 Total energy: -322.474764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.474764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.686094 (E_RNA) where: Base-Base interactions energy: -223.876 where: short stacking energy: -88.007 Base-Backbone interact. energy: -0.364 local terms energy: -98.446578 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -312.992568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.992568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.192781 (E_RNA) where: Base-Base interactions energy: -223.194 where: short stacking energy: -88.269 Base-Backbone interact. energy: 0.366 local terms energy: -90.364803 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -316.138607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.138607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.413919 (E_RNA) where: Base-Base interactions energy: -223.583 where: short stacking energy: -91.838 Base-Backbone interact. energy: -0.558 local terms energy: -92.272251 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -22.302 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: 6 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -282.900149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.900149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.077590 (E_RNA) where: Base-Base interactions energy: -196.842 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.723 local terms energy: -85.513049 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -249.559967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.559967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.607787 (E_RNA) where: Base-Base interactions energy: -173.440 where: short stacking energy: -65.327 Base-Backbone interact. energy: -0.226 local terms energy: -75.941705 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -215.417791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.417791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.392008 (E_RNA) where: Base-Base interactions energy: -147.311 where: short stacking energy: -60.525 Base-Backbone interact. energy: -0.091 local terms energy: -72.990129 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -14.914 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: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -211.880837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.880837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.533333 (E_RNA) where: Base-Base interactions energy: -143.041 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.493 local terms energy: -69.999734 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -338.592973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.592973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.801588 (E_RNA) where: Base-Base interactions energy: -240.257 where: short stacking energy: -99.495 Base-Backbone interact. energy: -0.266 local terms energy: -98.278923 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -24.176 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -311.606087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.606087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.784248 (E_RNA) where: Base-Base interactions energy: -226.237 where: short stacking energy: -83.926 Base-Backbone interact. energy: -1.398 local terms energy: -84.149487 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -313.135849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.135849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.307848 (E_RNA) where: Base-Base interactions energy: -231.525 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.375 local terms energy: -81.407429 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -306.438146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.438146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.611943 (E_RNA) where: Base-Base interactions energy: -210.593 where: short stacking energy: -82.683 Base-Backbone interact. energy: -1.520 local terms energy: -94.498656 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -25.431 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: 6 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -309.502054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.502054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.550340 (E_RNA) where: Base-Base interactions energy: -219.195 where: short stacking energy: -87.491 Base-Backbone interact. energy: -0.266 local terms energy: -90.089052 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -240.631845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.631845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.735202 (E_RNA) where: Base-Base interactions energy: -172.572 where: short stacking energy: -61.146 Base-Backbone interact. energy: -0.400 local terms energy: -67.763032 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -9.501 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: 140 Temperature: 1.285714 Total energy: -217.642070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.642070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.904036 (E_RNA) where: Base-Base interactions energy: -142.051 where: short stacking energy: -58.314 Base-Backbone interact. energy: 0.075 local terms energy: -77.928256 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -11.278 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -203.978060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.978060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.652912 (E_RNA) where: Base-Base interactions energy: -138.574 where: short stacking energy: -52.874 Base-Backbone interact. energy: -0.773 local terms energy: -69.305341 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 4.675 (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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -328.834249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.834249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.025029 (E_RNA) where: Base-Base interactions energy: -231.420 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.980 local terms energy: -96.625094 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -25.208 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: 5 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -325.475790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.475790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.577605 (E_RNA) where: Base-Base interactions energy: -240.350 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.163 local terms energy: -85.064554 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -21.095 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: 141 Temperature: 1.028571 Total energy: -301.821046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.821046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.082335 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -83.419 Base-Backbone interact. energy: -0.544 local terms energy: -86.074549 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -295.015367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.015367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.029172 (E_RNA) where: Base-Base interactions energy: -211.603 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.490 local terms energy: -82.937074 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -299.459884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.459884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.575667 (E_RNA) where: Base-Base interactions energy: -220.563 where: short stacking energy: -91.625 Base-Backbone interact. energy: -1.546 local terms energy: -77.466859 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -236.353482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.353482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.031576 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -61.390 Base-Backbone interact. energy: -0.742 local terms energy: -70.555689 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -242.978097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.978097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.198554 (E_RNA) where: Base-Base interactions energy: -174.583 where: short stacking energy: -72.263 Base-Backbone interact. energy: 0.036 local terms energy: -68.651289 where: bonds (distance) C4'-P energy: -8.127 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -207.846290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.846290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.252368 (E_RNA) where: Base-Base interactions energy: -140.590 where: short stacking energy: -43.555 Base-Backbone interact. energy: -0.230 local terms energy: -71.431650 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -332.322331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.322331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.377896 (E_RNA) where: Base-Base interactions energy: -237.029 where: short stacking energy: -97.475 Base-Backbone interact. energy: -0.755 local terms energy: -94.593546 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -318.245934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.245934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.404880 (E_RNA) where: Base-Base interactions energy: -218.367 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.582 local terms energy: -99.456235 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -28.069 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: 142 Temperature: 1.028571 Total energy: -303.021859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.021859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.105795 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -80.296 Base-Backbone interact. energy: -1.456 local terms energy: -91.857738 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -18.872 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: 142 Temperature: 1.092857 Total energy: -290.892900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.892900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.139193 (E_RNA) where: Base-Base interactions energy: -209.687 where: short stacking energy: -77.774 Base-Backbone interact. energy: -0.425 local terms energy: -81.027106 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -16.380 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: 1 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -312.830152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.830152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.168323 (E_RNA) where: Base-Base interactions energy: -213.210 where: short stacking energy: -77.165 Base-Backbone interact. energy: -0.631 local terms energy: -99.327821 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -245.620826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.620826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.016747 (E_RNA) where: Base-Base interactions energy: -169.496 where: short stacking energy: -61.691 Base-Backbone interact. energy: -0.577 local terms energy: -75.943740 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -12.823 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -240.762628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.762628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105092 (E_RNA) where: Base-Base interactions energy: -186.070 where: short stacking energy: -70.100 Base-Backbone interact. energy: -0.086 local terms energy: -54.949777 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -12.710 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -220.408234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.408234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.760777 (E_RNA) where: Base-Base interactions energy: -150.598 where: short stacking energy: -54.831 Base-Backbone interact. energy: -1.034 local terms energy: -71.128777 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -326.404610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.404610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.432225 (E_RNA) where: Base-Base interactions energy: -232.606 where: short stacking energy: -98.305 Base-Backbone interact. energy: -0.703 local terms energy: -93.123371 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -321.135671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.135671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.191497 (E_RNA) where: Base-Base interactions energy: -228.121 where: short stacking energy: -88.232 Base-Backbone interact. energy: -0.001 local terms energy: -93.070101 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -23.302 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: 8 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -294.322999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.322999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.819252 (E_RNA) where: Base-Base interactions energy: -206.216 where: short stacking energy: -73.536 Base-Backbone interact. energy: -0.895 local terms energy: -87.708341 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -299.011526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.011526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.073884 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -84.733 Base-Backbone interact. energy: -1.002 local terms energy: -83.686537 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -20.223 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: 1 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -300.578340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.578340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.672061 (E_RNA) where: Base-Base interactions energy: -213.870 where: short stacking energy: -76.794 Base-Backbone interact. energy: -0.226 local terms energy: -86.576532 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -245.689063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.689063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.807553 (E_RNA) where: Base-Base interactions energy: -170.653 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.210 local terms energy: -74.944508 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -11.665 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -252.386911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.386911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.415139 (E_RNA) where: Base-Base interactions energy: -182.029 where: short stacking energy: -74.783 Base-Backbone interact. energy: -0.217 local terms energy: -70.169763 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -198.885500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.885500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.719074 (E_RNA) where: Base-Base interactions energy: -148.416 where: short stacking energy: -59.201 Base-Backbone interact. energy: -0.695 local terms energy: -54.607400 where: bonds (distance) C4'-P energy: -5.337 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -12.949 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: 144 Temperature: 0.900000 Total energy: -334.246381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.246381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.357594 (E_RNA) where: Base-Base interactions energy: -239.287 where: short stacking energy: -101.704 Base-Backbone interact. energy: -0.224 local terms energy: -94.846451 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -325.812249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.812249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.352349 (E_RNA) where: Base-Base interactions energy: -231.847 where: short stacking energy: -87.074 Base-Backbone interact. energy: -0.275 local terms energy: -94.230434 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -305.503666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.503666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.689193 (E_RNA) where: Base-Base interactions energy: -222.161 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.572 local terms energy: -82.956478 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -290.539164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.539164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.624356 (E_RNA) where: Base-Base interactions energy: -210.464 where: short stacking energy: -80.953 Base-Backbone interact. energy: 0.483 local terms energy: -80.643626 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -306.797176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.797176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.978202 (E_RNA) where: Base-Base interactions energy: -221.402 where: short stacking energy: -82.356 Base-Backbone interact. energy: -0.804 local terms energy: -84.772712 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -18.622 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: 144 Temperature: 1.221429 Total energy: -259.751276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.751276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.188804 (E_RNA) where: Base-Base interactions energy: -184.171 where: short stacking energy: -65.077 Base-Backbone interact. energy: -0.566 local terms energy: -75.451433 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -273.687750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.687750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.764826 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -71.977 Base-Backbone interact. energy: 2.023 local terms energy: -74.652841 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -201.577404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.577404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.529713 (E_RNA) where: Base-Base interactions energy: -136.418 where: short stacking energy: -54.278 Base-Backbone interact. energy: 0.363 local terms energy: -70.474799 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -334.684287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.684287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.974995 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -103.312 Base-Backbone interact. energy: -1.080 local terms energy: -92.040131 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -326.400188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.400188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.540919 (E_RNA) where: Base-Base interactions energy: -225.394 where: short stacking energy: -85.754 Base-Backbone interact. energy: -0.041 local terms energy: -101.105569 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -307.022786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.022786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.063448 (E_RNA) where: Base-Base interactions energy: -220.248 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.457 local terms energy: -86.358878 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -313.801448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.801448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.016809 (E_RNA) where: Base-Base interactions energy: -229.422 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.428 local terms energy: -84.166432 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -296.019620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.019620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.244904 (E_RNA) where: Base-Base interactions energy: -213.086 where: short stacking energy: -82.168 Base-Backbone interact. energy: 0.959 local terms energy: -84.117131 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -256.534211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.534211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.831338 (E_RNA) where: Base-Base interactions energy: -191.403 where: short stacking energy: -70.117 Base-Backbone interact. energy: 8.851 local terms energy: -74.279444 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -16.496 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: 145 Temperature: 1.285714 Total energy: -249.533080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.533080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.899970 (E_RNA) where: Base-Base interactions energy: -172.733 where: short stacking energy: -69.637 Base-Backbone interact. energy: -0.392 local terms energy: -76.774299 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -185.861584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.861584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.315861 (E_RNA) where: Base-Base interactions energy: -136.138 where: short stacking energy: -58.178 Base-Backbone interact. energy: -1.141 local terms energy: -54.036749 where: bonds (distance) C4'-P energy: -8.807 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. 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: -340.823830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.913334 (E_RNA) where: Base-Base interactions energy: -249.527 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.562 local terms energy: -90.824208 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -10.160 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -24.106 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: 146 Temperature: 0.964286 Total energy: -321.148884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.214033 (E_RNA) where: Base-Base interactions energy: -227.521 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.580 local terms energy: -93.112324 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -317.287272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.287272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.325560 (E_RNA) where: Base-Base interactions energy: -219.690 where: short stacking energy: -87.285 Base-Backbone interact. energy: -0.199 local terms energy: -97.436461 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -23.755 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: 8 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -304.125640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.125640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.151446 (E_RNA) where: Base-Base interactions energy: -222.539 where: short stacking energy: -82.221 Base-Backbone interact. energy: 0.943 local terms energy: -82.555633 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -303.595061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.595061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.936021 (E_RNA) where: Base-Base interactions energy: -216.414 where: short stacking energy: -85.871 Base-Backbone interact. energy: -0.444 local terms energy: -87.078000 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -270.146366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.146366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.272795 (E_RNA) where: Base-Base interactions energy: -197.018 where: short stacking energy: -75.821 Base-Backbone interact. energy: -0.200 local terms energy: -73.055511 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -235.234369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.234369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.493993 (E_RNA) where: Base-Base interactions energy: -174.368 where: short stacking energy: -66.719 Base-Backbone interact. energy: -0.104 local terms energy: -62.021890 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -193.373044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.373044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.440879 (E_RNA) where: Base-Base interactions energy: -136.813 where: short stacking energy: -46.079 Base-Backbone interact. energy: -0.119 local terms energy: -60.508833 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -342.331214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.331214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.353236 (E_RNA) where: Base-Base interactions energy: -241.818 where: short stacking energy: -100.110 Base-Backbone interact. energy: -0.632 local terms energy: -99.903463 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -26.361 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: 147 Temperature: 0.964286 Total energy: -319.940456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.940456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.051554 (E_RNA) where: Base-Base interactions energy: -231.908 where: short stacking energy: -84.792 Base-Backbone interact. energy: -0.708 local terms energy: -87.435579 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -317.113734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.113734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.282806 (E_RNA) where: Base-Base interactions energy: -224.995 where: short stacking energy: -87.153 Base-Backbone interact. energy: 0.170 local terms energy: -92.458064 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -20.267 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: 8 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -300.049389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.049389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.407930 (E_RNA) where: Base-Base interactions energy: -210.102 where: short stacking energy: -81.201 Base-Backbone interact. energy: -0.336 local terms energy: -89.969966 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -298.532595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.532595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.663085 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -93.198 Base-Backbone interact. energy: -0.364 local terms energy: -69.558393 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -286.244175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.244175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.270482 (E_RNA) where: Base-Base interactions energy: -197.972 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.146 local terms energy: -88.152458 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -248.883274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.883274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.087244 (E_RNA) where: Base-Base interactions energy: -182.143 where: short stacking energy: -60.190 Base-Backbone interact. energy: -1.104 local terms energy: -65.840583 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -207.803300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.803300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.118471 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -54.656 Base-Backbone interact. energy: -2.184 local terms energy: -66.319617 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -333.448769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.448769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.776058 (E_RNA) where: Base-Base interactions energy: -234.705 where: short stacking energy: -94.391 Base-Backbone interact. energy: -0.473 local terms energy: -98.598150 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -21.968 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: 1 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -324.658329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.658329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.658329 (E_RNA) where: Base-Base interactions energy: -228.182 where: short stacking energy: -88.611 Base-Backbone interact. energy: -0.256 local terms energy: -96.219856 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.028571 Total energy: -316.577212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.577212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.582636 (E_RNA) where: Base-Base interactions energy: -225.510 where: short stacking energy: -87.557 Base-Backbone interact. energy: 0.062 local terms energy: -91.134661 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -20.838 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: 8 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -298.334684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.334684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.484769 (E_RNA) where: Base-Base interactions energy: -212.223 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.797 local terms energy: -85.464302 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -20.011 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: 6 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -308.995415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.995415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.059535 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.641 local terms energy: -86.136619 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -263.367653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.367653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.422033 (E_RNA) where: Base-Base interactions energy: -176.041 where: short stacking energy: -58.225 Base-Backbone interact. energy: -0.225 local terms energy: -87.156118 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -14.000 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: 2 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -245.059694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.059694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.296403 (E_RNA) where: Base-Base interactions energy: -180.410 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.795 local terms energy: -64.091568 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -237.230308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.230308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.921143 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.245 local terms energy: -74.829749 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -335.567726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.567726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.593106 (E_RNA) where: Base-Base interactions energy: -243.878 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.909 local terms energy: -90.805755 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -21.941 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: 149 Temperature: 0.964286 Total energy: -334.118022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.118022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.295240 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -89.676 Base-Backbone interact. energy: 0.014 local terms energy: -102.324509 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -309.924981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.924981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.148269 (E_RNA) where: Base-Base interactions energy: -218.422 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.300 local terms energy: -91.426865 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -319.672889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.672889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.776175 (E_RNA) where: Base-Base interactions energy: -237.489 where: short stacking energy: -89.620 Base-Backbone interact. energy: 1.498 local terms energy: -83.785157 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -20.596 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: 8 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -300.192586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.192586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.207453 (E_RNA) where: Base-Base interactions energy: -219.512 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.615 local terms energy: -80.080701 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -23.909 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: 2 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -262.079158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.079158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.121365 (E_RNA) where: Base-Base interactions energy: -194.580 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.168 local terms energy: -67.372641 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -250.154357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.154357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.218911 (E_RNA) where: Base-Base interactions energy: -173.758 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.440 local terms energy: -76.020920 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -205.072541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.072541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.856301 (E_RNA) where: Base-Base interactions energy: -138.371 where: short stacking energy: -57.049 Base-Backbone interact. energy: -0.236 local terms energy: -71.249133 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 4.784 (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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -336.835192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.835192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.926847 (E_RNA) where: Base-Base interactions energy: -239.260 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.767 local terms energy: -96.899426 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -25.464 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: 150 Temperature: 0.964286 Total energy: -340.441376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.441376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.488082 (E_RNA) where: Base-Base interactions energy: -244.110 where: short stacking energy: -99.883 Base-Backbone interact. energy: -0.763 local terms energy: -95.615012 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -335.023504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.023504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.174655 (E_RNA) where: Base-Base interactions energy: -249.412 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.934 local terms energy: -84.828080 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -288.636295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.636295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.801067 (E_RNA) where: Base-Base interactions energy: -204.626 where: short stacking energy: -72.054 Base-Backbone interact. energy: -0.318 local terms energy: -83.856487 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -300.863132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.863132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.929767 (E_RNA) where: Base-Base interactions energy: -218.863 where: short stacking energy: -82.274 Base-Backbone interact. energy: 3.612 local terms energy: -85.678689 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -20.712 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: 150 Temperature: 1.221429 Total energy: -266.031727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.031727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.248487 (E_RNA) where: Base-Base interactions energy: -195.660 where: short stacking energy: -74.769 Base-Backbone interact. energy: 0.423 local terms energy: -71.011616 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -249.859971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.859971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.238673 (E_RNA) where: Base-Base interactions energy: -170.334 where: short stacking energy: -65.115 Base-Backbone interact. energy: -0.996 local terms energy: -78.907912 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -199.314708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.314708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.171391 (E_RNA) where: Base-Base interactions energy: -142.727 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.298 local terms energy: -62.146699 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -338.877046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.877046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.898665 (E_RNA) where: Base-Base interactions energy: -242.024 where: short stacking energy: -95.694 Base-Backbone interact. energy: -0.382 local terms energy: -96.493290 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -27.283 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: 151 Temperature: 0.964286 Total energy: -334.260533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.260533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.313321 (E_RNA) where: Base-Base interactions energy: -244.926 where: short stacking energy: -97.230 Base-Backbone interact. energy: -0.507 local terms energy: -88.880823 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -20.554 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: 6 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -306.661487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.661487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.883943 (E_RNA) where: Base-Base interactions energy: -222.835 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.318 local terms energy: -83.731149 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -307.261320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.261320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.404576 (E_RNA) where: Base-Base interactions energy: -224.554 where: short stacking energy: -80.562 Base-Backbone interact. energy: 0.118 local terms energy: -82.967951 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -286.642990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.642990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.701854 (E_RNA) where: Base-Base interactions energy: -206.940 where: short stacking energy: -81.400 Base-Backbone interact. energy: -0.579 local terms energy: -79.182395 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -268.499131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.499131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930512 (E_RNA) where: Base-Base interactions energy: -176.339 where: short stacking energy: -70.951 Base-Backbone interact. energy: -0.580 local terms energy: -92.011388 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -259.130877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.130877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.256469 (E_RNA) where: Base-Base interactions energy: -183.917 where: short stacking energy: -71.042 Base-Backbone interact. energy: 0.248 local terms energy: -75.586944 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -202.813996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.813996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.762666 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -58.520 Base-Backbone interact. energy: -1.835 local terms energy: -56.086122 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. 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: -345.516406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.516406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.820866 (E_RNA) where: Base-Base interactions energy: -249.975 where: short stacking energy: -105.571 Base-Backbone interact. energy: 0.119 local terms energy: -95.965172 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -25.334 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -334.782034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.782034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.869278 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -100.319 Base-Backbone interact. energy: 2.155 local terms energy: -99.621027 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -27.144 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: 152 Temperature: 1.028571 Total energy: -326.649178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.649178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.819377 (E_RNA) where: Base-Base interactions energy: -238.366 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.648 local terms energy: -87.804806 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -297.306576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.306576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.430212 (E_RNA) where: Base-Base interactions energy: -210.778 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.266 local terms energy: -86.386172 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -18.839 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: 3 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -272.552250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.552250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.589033 (E_RNA) where: Base-Base interactions energy: -194.253 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.725 local terms energy: -77.610779 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -17.432 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: 4 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -292.161222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.161222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.173743 (E_RNA) where: Base-Base interactions energy: -207.718 where: short stacking energy: -69.378 Base-Backbone interact. energy: -1.572 local terms energy: -82.883393 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -215.564206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.564206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.296684 (E_RNA) where: Base-Base interactions energy: -154.889 where: short stacking energy: -54.529 Base-Backbone interact. energy: 2.125 local terms energy: -65.532669 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 2.732 (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: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -236.219782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.219782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.264194 (E_RNA) where: Base-Base interactions energy: -170.906 where: short stacking energy: -58.903 Base-Backbone interact. energy: -0.328 local terms energy: -65.030355 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -9.853 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -348.313231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.313231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.373058 (E_RNA) where: Base-Base interactions energy: -245.358 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.233 local terms energy: -102.782100 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -22.651 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: 153 Temperature: 0.964286 Total energy: -331.808923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.808923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.890101 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -95.084 Base-Backbone interact. energy: -0.546 local terms energy: -90.054071 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -21.505 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: 153 Temperature: 1.028571 Total energy: -333.053285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.053285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.221614 (E_RNA) where: Base-Base interactions energy: -239.626 where: short stacking energy: -99.044 Base-Backbone interact. energy: 0.050 local terms energy: -93.645143 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -274.889896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.889896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.955718 (E_RNA) where: Base-Base interactions energy: -186.115 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.179 local terms energy: -88.661475 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -272.568465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.568465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.782109 (E_RNA) where: Base-Base interactions energy: -190.326 where: short stacking energy: -71.993 Base-Backbone interact. energy: -0.477 local terms energy: -81.978660 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -20.551 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: 153 Temperature: 1.221429 Total energy: -301.795739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.795739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.823099 (E_RNA) where: Base-Base interactions energy: -219.050 where: short stacking energy: -84.391 Base-Backbone interact. energy: -0.474 local terms energy: -82.298618 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -239.225858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.225858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.763477 (E_RNA) where: Base-Base interactions energy: -174.325 where: short stacking energy: -66.273 Base-Backbone interact. energy: 0.132 local terms energy: -70.571408 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -237.849821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.849821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.085539 (E_RNA) where: Base-Base interactions energy: -165.347 where: short stacking energy: -55.377 Base-Backbone interact. energy: -0.534 local terms energy: -72.205226 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -9.425 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -342.765367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.765367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.903320 (E_RNA) where: Base-Base interactions energy: -249.047 where: short stacking energy: -97.387 Base-Backbone interact. energy: -0.699 local terms energy: -93.157267 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -23.415 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: 6 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -327.463114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.463114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.567249 (E_RNA) where: Base-Base interactions energy: -231.684 where: short stacking energy: -97.799 Base-Backbone interact. energy: -1.039 local terms energy: -94.845214 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -24.990 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: 154 Temperature: 1.028571 Total energy: -332.339361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.339361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.394334 (E_RNA) where: Base-Base interactions energy: -237.282 where: short stacking energy: -96.195 Base-Backbone interact. energy: 0.328 local terms energy: -95.440280 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -25.386 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: 3 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -272.824106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.824106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.493249 (E_RNA) where: Base-Base interactions energy: -190.535 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.558 local terms energy: -82.399581 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -310.564190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.564190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.637616 (E_RNA) where: Base-Base interactions energy: -221.199 where: short stacking energy: -88.692 Base-Backbone interact. energy: 0.361 local terms energy: -89.799363 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -25.437 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: 8 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -284.860548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.860548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.146142 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.851 local terms energy: -91.897486 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -222.502195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.502195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.506134 (E_RNA) where: Base-Base interactions energy: -157.545 where: short stacking energy: -59.657 Base-Backbone interact. energy: -0.671 local terms energy: -69.289470 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -234.171769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.171769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.491659 (E_RNA) where: Base-Base interactions energy: -162.707 where: short stacking energy: -58.764 Base-Backbone interact. energy: 0.519 local terms energy: -72.303704 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -327.462895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.462895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.589968 (E_RNA) where: Base-Base interactions energy: -237.936 where: short stacking energy: -92.030 Base-Backbone interact. energy: 0.072 local terms energy: -89.726001 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -23.665 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: 6 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -327.367314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.367314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.401495 (E_RNA) where: Base-Base interactions energy: -235.070 where: short stacking energy: -90.905 Base-Backbone interact. energy: 2.668 local terms energy: -94.998830 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -23.613 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: 155 Temperature: 1.028571 Total energy: -329.501114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.501114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.748271 (E_RNA) where: Base-Base interactions energy: -234.575 where: short stacking energy: -91.586 Base-Backbone interact. energy: -0.609 local terms energy: -94.564345 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -277.956929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.956929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.737835 (E_RNA) where: Base-Base interactions energy: -191.482 where: short stacking energy: -65.012 Base-Backbone interact. energy: -0.436 local terms energy: -86.819540 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -296.207322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.207322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.358878 (E_RNA) where: Base-Base interactions energy: -209.663 where: short stacking energy: -78.832 Base-Backbone interact. energy: 0.044 local terms energy: -86.739364 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -286.623528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.623528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.847240 (E_RNA) where: Base-Base interactions energy: -204.994 where: short stacking energy: -72.518 Base-Backbone interact. energy: 1.064 local terms energy: -82.917528 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -208.159684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.159684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.245472 (E_RNA) where: Base-Base interactions energy: -132.653 where: short stacking energy: -48.204 Base-Backbone interact. energy: -0.553 local terms energy: -77.039972 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -235.844546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.844546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.283661 (E_RNA) where: Base-Base interactions energy: -169.557 where: short stacking energy: -62.320 Base-Backbone interact. energy: 0.403 local terms energy: -67.130427 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -10.584 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -325.999288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.999288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.252485 (E_RNA) where: Base-Base interactions energy: -236.936 where: short stacking energy: -87.229 Base-Backbone interact. energy: -0.770 local terms energy: -88.546309 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -322.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.129279 (E_RNA) where: Base-Base interactions energy: -229.717 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.746 local terms energy: -92.665737 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -19.047 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: 156 Temperature: 1.028571 Total energy: -332.222955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.222955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.442191 (E_RNA) where: Base-Base interactions energy: -238.066 where: short stacking energy: -90.910 Base-Backbone interact. energy: -0.775 local terms energy: -93.600975 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -275.722544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.722544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.982211 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.648 local terms energy: -73.358655 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -19.972 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: 8 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -296.118915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.118915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.519346 (E_RNA) where: Base-Base interactions energy: -209.255 where: short stacking energy: -82.890 Base-Backbone interact. energy: -1.164 local terms energy: -86.099413 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -278.977640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.977640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.052819 (E_RNA) where: Base-Base interactions energy: -194.666 where: short stacking energy: -76.158 Base-Backbone interact. energy: -0.328 local terms energy: -84.058503 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -242.234206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.234206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.435226 (E_RNA) where: Base-Base interactions energy: -164.716 where: short stacking energy: -70.360 Base-Backbone interact. energy: -0.002 local terms energy: -77.716992 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -191.395260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.395260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.048212 (E_RNA) where: Base-Base interactions energy: -142.292 where: short stacking energy: -57.860 Base-Backbone interact. energy: -0.088 local terms energy: -52.667518 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -6.034 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 3.653 (S_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: 157 Temperature: 0.900000 Total energy: -336.557082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.557082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.634046 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -99.915 Base-Backbone interact. energy: -0.174 local terms energy: -91.191859 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -22.776 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: 157 Temperature: 0.964286 Total energy: -342.537016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.537016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.577317 (E_RNA) where: Base-Base interactions energy: -242.336 where: short stacking energy: -91.366 Base-Backbone interact. energy: -1.451 local terms energy: -98.790331 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -330.473069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.473069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.600113 (E_RNA) where: Base-Base interactions energy: -236.289 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.640 local terms energy: -93.670572 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -303.604433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.604433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.734781 (E_RNA) where: Base-Base interactions energy: -219.754 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.426 local terms energy: -83.554712 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -20.216 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: 157 Temperature: 1.157143 Total energy: -284.596509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.596509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.626581 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -76.172 Base-Backbone interact. energy: -0.855 local terms energy: -77.091104 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -284.633201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.633201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.635646 (E_RNA) where: Base-Base interactions energy: -202.132 where: short stacking energy: -78.271 Base-Backbone interact. energy: -0.445 local terms energy: -82.057702 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -258.223976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.223976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.395744 (E_RNA) where: Base-Base interactions energy: -182.584 where: short stacking energy: -67.362 Base-Backbone interact. energy: -1.066 local terms energy: -74.745326 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -14.321 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: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -198.702207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.702207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.755519 (E_RNA) where: Base-Base interactions energy: -128.525 where: short stacking energy: -55.042 Base-Backbone interact. energy: -0.042 local terms energy: -76.188604 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -342.984114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.984114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.059774 (E_RNA) where: Base-Base interactions energy: -248.766 where: short stacking energy: -96.686 Base-Backbone interact. energy: 0.323 local terms energy: -94.617200 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -23.212 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: 6 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -330.800398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.800398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.869372 (E_RNA) where: Base-Base interactions energy: -237.877 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.084 local terms energy: -92.907896 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -307.633478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.633478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.772831 (E_RNA) where: Base-Base interactions energy: -220.393 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.412 local terms energy: -86.967753 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -313.421919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.421919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.479496 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.436 local terms energy: -80.507602 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -23.603 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: 158 Temperature: 1.157143 Total energy: -276.679805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.679805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.860826 (E_RNA) where: Base-Base interactions energy: -204.495 where: short stacking energy: -76.750 Base-Backbone interact. energy: -0.697 local terms energy: -71.669021 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -15.332 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: 158 Temperature: 1.221429 Total energy: -268.213332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.213332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.725409 (E_RNA) where: Base-Base interactions energy: -189.198 where: short stacking energy: -67.517 Base-Backbone interact. energy: 1.016 local terms energy: -80.544031 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -260.925242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.925242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.092946 (E_RNA) where: Base-Base interactions energy: -192.961 where: short stacking energy: -75.772 Base-Backbone interact. energy: -0.293 local terms energy: -67.839011 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -192.117722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.117722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.572448 (E_RNA) where: Base-Base interactions energy: -123.359 where: short stacking energy: -31.145 Base-Backbone interact. energy: 1.212 local terms energy: -73.425301 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -341.377463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.377463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.421460 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -97.914 Base-Backbone interact. energy: -1.085 local terms energy: -91.485013 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -24.866 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: 8 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -308.753318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.753318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.768228 (E_RNA) where: Base-Base interactions energy: -216.483 where: short stacking energy: -83.499 Base-Backbone interact. energy: -1.837 local terms energy: -90.447876 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -21.273 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: 6 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -330.554167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.554167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.566239 (E_RNA) where: Base-Base interactions energy: -236.598 where: short stacking energy: -96.478 Base-Backbone interact. energy: 0.013 local terms energy: -93.981782 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -321.449275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.449275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.545444 (E_RNA) where: Base-Base interactions energy: -236.440 where: short stacking energy: -96.134 Base-Backbone interact. energy: -0.513 local terms energy: -84.593317 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -20.739 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: 4 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -298.215400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.215400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.419826 (E_RNA) where: Base-Base interactions energy: -214.634 where: short stacking energy: -87.231 Base-Backbone interact. energy: 0.435 local terms energy: -84.220920 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -276.790238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.790238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.961544 (E_RNA) where: Base-Base interactions energy: -201.085 where: short stacking energy: -78.728 Base-Backbone interact. energy: 0.012 local terms energy: -75.888547 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -252.729104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.729104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.934923 (E_RNA) where: Base-Base interactions energy: -194.361 where: short stacking energy: -70.813 Base-Backbone interact. energy: 0.744 local terms energy: -59.318084 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -1.104 tors. eta vs tors. theta energy: -17.192 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -210.853630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.853630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.395751 (E_RNA) where: Base-Base interactions energy: -145.355 where: short stacking energy: -46.355 Base-Backbone interact. energy: -1.082 local terms energy: -67.958383 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -340.498007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.498007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.773227 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -96.834 Base-Backbone interact. energy: -0.854 local terms energy: -93.703136 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -308.800476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.800476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.079453 (E_RNA) where: Base-Base interactions energy: -216.740 where: short stacking energy: -77.785 Base-Backbone interact. energy: -0.684 local terms energy: -91.655032 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -326.271191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.271191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.271974 (E_RNA) where: Base-Base interactions energy: -234.083 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.678 local terms energy: -91.510821 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -321.014050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.014050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.235929 (E_RNA) where: Base-Base interactions energy: -224.190 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.189 local terms energy: -96.857048 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -307.516357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.516357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.706706 (E_RNA) where: Base-Base interactions energy: -224.537 where: short stacking energy: -95.863 Base-Backbone interact. energy: 0.297 local terms energy: -83.466844 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -26.707 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: 2 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -265.517635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.517635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.564133 (E_RNA) where: Base-Base interactions energy: -194.357 where: short stacking energy: -77.897 Base-Backbone interact. energy: 1.169 local terms energy: -72.375662 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -255.728590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.728590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.020728 (E_RNA) where: Base-Base interactions energy: -175.267 where: short stacking energy: -59.072 Base-Backbone interact. energy: -0.601 local terms energy: -80.152744 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -202.601980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.601980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.279334 (E_RNA) where: Base-Base interactions energy: -158.069 where: short stacking energy: -57.729 Base-Backbone interact. energy: 0.612 local terms energy: -53.822498 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -331.812694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.812694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.095304 (E_RNA) where: Base-Base interactions energy: -234.474 where: short stacking energy: -90.225 Base-Backbone interact. energy: 1.208 local terms energy: -98.828909 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -312.886822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.886822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.084196 (E_RNA) where: Base-Base interactions energy: -227.187 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.855 local terms energy: -85.041706 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -318.689870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.689870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.787769 (E_RNA) where: Base-Base interactions energy: -230.926 where: short stacking energy: -90.885 Base-Backbone interact. energy: -0.305 local terms energy: -87.556865 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -24.118 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: 6 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -322.944521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.944521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.070693 (E_RNA) where: Base-Base interactions energy: -225.194 where: short stacking energy: -93.911 Base-Backbone interact. energy: 0.068 local terms energy: -97.944948 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -297.289715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.289715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.302990 (E_RNA) where: Base-Base interactions energy: -221.027 where: short stacking energy: -83.069 Base-Backbone interact. energy: -1.094 local terms energy: -75.181209 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -22.424 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: 3 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -266.640107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.640107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.826294 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -68.928 Base-Backbone interact. energy: -1.159 local terms energy: -65.408110 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -13.657 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: 2 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -269.510477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.510477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.768808 (E_RNA) where: Base-Base interactions energy: -198.476 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.148 local terms energy: -71.144548 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -18.018 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -220.730452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.730452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.320507 (E_RNA) where: Base-Base interactions energy: -151.031 where: short stacking energy: -52.150 Base-Backbone interact. energy: -0.379 local terms energy: -72.910915 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -333.092928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.092928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.315722 (E_RNA) where: Base-Base interactions energy: -233.447 where: short stacking energy: -98.511 Base-Backbone interact. energy: -0.501 local terms energy: -99.367895 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -22.123 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: 162 Temperature: 0.964286 Total energy: -313.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.593063 (E_RNA) where: Base-Base interactions energy: -226.423 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.840 local terms energy: -86.330550 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -18.442 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: 6 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -327.840068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.840068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.841918 (E_RNA) where: Base-Base interactions energy: -237.500 where: short stacking energy: -93.172 Base-Backbone interact. energy: -0.390 local terms energy: -89.951178 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -325.200298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.200298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.372206 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -93.193 Base-Backbone interact. energy: -0.156 local terms energy: -82.673086 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -21.019 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: 4 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -313.660562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.660562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.943724 (E_RNA) where: Base-Base interactions energy: -219.075 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.395 local terms energy: -94.473301 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -25.671 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: 3 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -259.570363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.570363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.642744 (E_RNA) where: Base-Base interactions energy: -184.208 where: short stacking energy: -60.994 Base-Backbone interact. energy: -1.128 local terms energy: -74.305958 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -12.779 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -273.284261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.284261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.296230 (E_RNA) where: Base-Base interactions energy: -198.681 where: short stacking energy: -85.729 Base-Backbone interact. energy: 1.699 local terms energy: -76.314520 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -16.772 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -214.408193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.408193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.586943 (E_RNA) where: Base-Base interactions energy: -156.059 where: short stacking energy: -60.626 Base-Backbone interact. energy: 0.102 local terms energy: -63.630089 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -337.861579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.861579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.925537 (E_RNA) where: Base-Base interactions energy: -238.772 where: short stacking energy: -90.435 Base-Backbone interact. energy: 0.361 local terms energy: -99.513939 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -21.704 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: 163 Temperature: 0.964286 Total energy: -337.016744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.016744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.196032 (E_RNA) where: Base-Base interactions energy: -237.901 where: short stacking energy: -99.592 Base-Backbone interact. energy: -1.402 local terms energy: -97.892823 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -305.560587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.560587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.637609 (E_RNA) where: Base-Base interactions energy: -218.310 where: short stacking energy: -77.699 Base-Backbone interact. energy: 0.452 local terms energy: -87.779623 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -325.281548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.281548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.548775 (E_RNA) where: Base-Base interactions energy: -234.861 where: short stacking energy: -99.279 Base-Backbone interact. energy: 1.139 local terms energy: -91.826074 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -294.276482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.276482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.518704 (E_RNA) where: Base-Base interactions energy: -207.463 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.218 local terms energy: -86.838029 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -17.393 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: 2 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -271.429521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.429521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.609850 (E_RNA) where: Base-Base interactions energy: -195.261 where: short stacking energy: -76.154 Base-Backbone interact. energy: -0.196 local terms energy: -76.152792 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -263.741582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.741582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.058279 (E_RNA) where: Base-Base interactions energy: -193.526 where: short stacking energy: -66.557 Base-Backbone interact. energy: -0.646 local terms energy: -69.886634 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -13.589 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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -219.475471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.475471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.927579 (E_RNA) where: Base-Base interactions energy: -161.493 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.323 local terms energy: -62.112155 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -3.930 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -341.845566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.845566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.956410 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.496 local terms energy: -99.418350 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -337.723112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.723112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.082015 (E_RNA) where: Base-Base interactions energy: -239.886 where: short stacking energy: -98.022 Base-Backbone interact. energy: -0.523 local terms energy: -97.672646 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -23.436 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: 5 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -322.234364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.234364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.341046 (E_RNA) where: Base-Base interactions energy: -231.784 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.310 local terms energy: -90.247076 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -308.565843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.565843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.901854 (E_RNA) where: Base-Base interactions energy: -223.299 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.852 local terms energy: -84.750613 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -293.053421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.053421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.112705 (E_RNA) where: Base-Base interactions energy: -217.427 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.247 local terms energy: -75.438505 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -252.321145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.321145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.479011 (E_RNA) where: Base-Base interactions energy: -178.283 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.864 local terms energy: -73.331838 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -228.198041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.198041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.264022 (E_RNA) where: Base-Base interactions energy: -163.027 where: short stacking energy: -55.159 Base-Backbone interact. energy: 0.300 local terms energy: -67.537229 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 2.066 (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: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -268.663525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.663525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.829644 (E_RNA) where: Base-Base interactions energy: -185.306 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.269 local terms energy: -83.254591 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -340.715733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.715733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.766164 (E_RNA) where: Base-Base interactions energy: -242.331 where: short stacking energy: -99.311 Base-Backbone interact. energy: -1.364 local terms energy: -97.070876 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -338.393424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.393424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.477638 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.581 local terms energy: -100.211976 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -26.235 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: 5 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -329.263611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.263611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.334814 (E_RNA) where: Base-Base interactions energy: -241.366 where: short stacking energy: -92.616 Base-Backbone interact. energy: 0.841 local terms energy: -88.810439 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -23.317 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: 165 Temperature: 1.092857 Total energy: -317.496151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.496151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.569694 (E_RNA) where: Base-Base interactions energy: -226.507 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.530 local terms energy: -90.532537 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -285.807515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.807515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.002738 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.867 local terms energy: -81.209422 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -227.483473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.483473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.481584 (E_RNA) where: Base-Base interactions energy: -166.676 where: short stacking energy: -62.515 Base-Backbone interact. energy: -2.062 local terms energy: -62.744443 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -259.434946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.434946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.509801 (E_RNA) where: Base-Base interactions energy: -180.843 where: short stacking energy: -73.995 Base-Backbone interact. energy: -0.281 local terms energy: -78.385783 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -254.128797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.128797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.132028 (E_RNA) where: Base-Base interactions energy: -187.532 where: short stacking energy: -71.485 Base-Backbone interact. energy: 0.935 local terms energy: -67.534444 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -337.526195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.526195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.631622 (E_RNA) where: Base-Base interactions energy: -247.610 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.310 local terms energy: -89.711421 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -23.852 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: 1 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -330.577836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.577836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.645291 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.941 local terms energy: -94.151536 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -23.242 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: 4 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -322.153412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.153412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.324086 (E_RNA) where: Base-Base interactions energy: -233.197 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.617 local terms energy: -88.510674 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -302.112657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.112657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.233986 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.442 local terms energy: -83.669849 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -297.384030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.384030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.408819 (E_RNA) where: Base-Base interactions energy: -215.382 where: short stacking energy: -78.986 Base-Backbone interact. energy: -0.696 local terms energy: -81.330831 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -232.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.346962 (E_RNA) where: Base-Base interactions energy: -169.432 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.561 local terms energy: -63.353543 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -263.115172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.115172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.618296 (E_RNA) where: Base-Base interactions energy: -191.709 where: short stacking energy: -74.999 Base-Backbone interact. energy: -0.240 local terms energy: -71.668795 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -243.918576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.918576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.321188 (E_RNA) where: Base-Base interactions energy: -169.461 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.668 local terms energy: -74.192213 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -342.025335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.025335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.082735 (E_RNA) where: Base-Base interactions energy: -244.556 where: short stacking energy: -99.153 Base-Backbone interact. energy: -0.527 local terms energy: -96.999521 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -321.108955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.108955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.230466 (E_RNA) where: Base-Base interactions energy: -236.823 where: short stacking energy: -97.476 Base-Backbone interact. energy: -0.576 local terms energy: -83.831216 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -328.318982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.318982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.567416 (E_RNA) where: Base-Base interactions energy: -231.108 where: short stacking energy: -92.448 Base-Backbone interact. energy: -1.476 local terms energy: -95.983120 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -299.141573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.141573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.198421 (E_RNA) where: Base-Base interactions energy: -209.191 where: short stacking energy: -78.600 Base-Backbone interact. energy: -0.201 local terms energy: -89.806378 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -20.056 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: 5 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -302.311883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.311883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.360978 (E_RNA) where: Base-Base interactions energy: -219.317 where: short stacking energy: -76.427 Base-Backbone interact. energy: -0.613 local terms energy: -82.431307 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -20.895 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: 167 Temperature: 1.221429 Total energy: -268.662133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.662133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.742195 (E_RNA) where: Base-Base interactions energy: -193.567 where: short stacking energy: -75.552 Base-Backbone interact. energy: -0.379 local terms energy: -74.796194 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -238.647224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.647224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.964618 (E_RNA) where: Base-Base interactions energy: -164.726 where: short stacking energy: -66.616 Base-Backbone interact. energy: -0.217 local terms energy: -75.021144 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -236.699702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.699702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.818997 (E_RNA) where: Base-Base interactions energy: -168.500 where: short stacking energy: -62.241 Base-Backbone interact. energy: -0.263 local terms energy: -68.055865 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -18.832 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -341.827361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.827361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.977395 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -99.308 Base-Backbone interact. energy: -0.148 local terms energy: -98.542365 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -326.375499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.375499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.438134 (E_RNA) where: Base-Base interactions energy: -233.226 where: short stacking energy: -90.244 Base-Backbone interact. energy: -1.098 local terms energy: -92.114082 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -22.365 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: 168 Temperature: 1.028571 Total energy: -322.894850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.894850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.115313 (E_RNA) where: Base-Base interactions energy: -233.239 where: short stacking energy: -90.896 Base-Backbone interact. energy: -0.402 local terms energy: -89.474886 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -20.642 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -310.862958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.862958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.955563 (E_RNA) where: Base-Base interactions energy: -231.616 where: short stacking energy: -89.997 Base-Backbone interact. energy: 0.323 local terms energy: -79.662784 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -26.960 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: 5 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -315.712177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.712177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.761587 (E_RNA) where: Base-Base interactions energy: -220.863 where: short stacking energy: -88.274 Base-Backbone interact. energy: -1.026 local terms energy: -93.872301 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -22.379 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: 168 Temperature: 1.221429 Total energy: -278.288493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.288493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.543077 (E_RNA) where: Base-Base interactions energy: -191.000 where: short stacking energy: -78.655 Base-Backbone interact. energy: 2.729 local terms energy: -90.272307 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -16.077 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: 2 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -219.046963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.046963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.623894 (E_RNA) where: Base-Base interactions energy: -153.132 where: short stacking energy: -58.025 Base-Backbone interact. energy: -0.231 local terms energy: -66.261210 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -13.385 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -216.087845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.087845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.563364 (E_RNA) where: Base-Base interactions energy: -153.211 where: short stacking energy: -57.186 Base-Backbone interact. energy: -0.384 local terms energy: -70.968223 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -340.706086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.706086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.971816 (E_RNA) where: Base-Base interactions energy: -244.042 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.416 local terms energy: -96.513784 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -24.089 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: 4 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -320.368681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.368681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.420520 (E_RNA) where: Base-Base interactions energy: -233.314 where: short stacking energy: -90.499 Base-Backbone interact. energy: -0.634 local terms energy: -86.472610 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -22.523 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: 1 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -325.737607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.737607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.030883 (E_RNA) where: Base-Base interactions energy: -222.156 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.866 local terms energy: -103.008878 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -319.742809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.742809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.742809 (E_RNA) where: Base-Base interactions energy: -224.903 where: short stacking energy: -92.223 Base-Backbone interact. energy: -1.066 local terms energy: -93.774275 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -21.551 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -313.676790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.676790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.676790 (E_RNA) where: Base-Base interactions energy: -226.553 where: short stacking energy: -90.557 Base-Backbone interact. energy: 2.821 local terms energy: -89.944710 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.221429 Total energy: -265.509821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.509821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.954710 (E_RNA) where: Base-Base interactions energy: -194.003 where: short stacking energy: -75.578 Base-Backbone interact. energy: 0.766 local terms energy: -72.717703 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -13.311 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: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -241.069670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.069670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.311753 (E_RNA) where: Base-Base interactions energy: -176.032 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.077 local terms energy: -65.203232 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -1.791 tors. eta vs tors. theta energy: -13.170 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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -228.446594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.446594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.263902 (E_RNA) where: Base-Base interactions energy: -157.024 where: short stacking energy: -65.566 Base-Backbone interact. energy: -1.059 local terms energy: -73.180344 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 2.817 (S_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: 170 Temperature: 0.900000 Total energy: -350.851304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.851304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.967236 (E_RNA) where: Base-Base interactions energy: -254.999 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.359 local terms energy: -95.609770 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -325.221640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.221640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.280380 (E_RNA) where: Base-Base interactions energy: -222.688 where: short stacking energy: -80.719 Base-Backbone interact. energy: -0.680 local terms energy: -101.912565 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -304.693939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.693939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.962548 (E_RNA) where: Base-Base interactions energy: -212.901 where: short stacking energy: -84.182 Base-Backbone interact. energy: -0.308 local terms energy: -91.753172 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -311.608838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.608838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.733913 (E_RNA) where: Base-Base interactions energy: -218.300 where: short stacking energy: -82.397 Base-Backbone interact. energy: -0.462 local terms energy: -92.972031 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -307.632004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.632004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.782626 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.611 local terms energy: -94.105340 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -248.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.468220 (E_RNA) where: Base-Base interactions energy: -169.680 where: short stacking energy: -63.110 Base-Backbone interact. energy: 1.889 local terms energy: -80.677405 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -250.572408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.572408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.799463 (E_RNA) where: Base-Base interactions energy: -178.061 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.151 local terms energy: -72.587924 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -13.467 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -213.125877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.125877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.159263 (E_RNA) where: Base-Base interactions energy: -156.650 where: short stacking energy: -63.359 Base-Backbone interact. energy: 0.638 local terms energy: -63.146541 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -344.374827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.374827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.374827 (E_RNA) where: Base-Base interactions energy: -248.679 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.166 local terms energy: -95.529672 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: -0.000 (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: 171 Temperature: 0.964286 Total energy: -314.315272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.315272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.346032 (E_RNA) where: Base-Base interactions energy: -234.350 where: short stacking energy: -94.858 Base-Backbone interact. energy: 1.052 local terms energy: -81.048160 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -315.719500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.719500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.802592 (E_RNA) where: Base-Base interactions energy: -228.154 where: short stacking energy: -89.851 Base-Backbone interact. energy: -0.846 local terms energy: -86.802450 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -21.198 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -298.943017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.943017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.981040 (E_RNA) where: Base-Base interactions energy: -214.707 where: short stacking energy: -75.690 Base-Backbone interact. energy: -1.511 local terms energy: -82.763055 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -17.996 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: 1 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -294.008126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.008126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.081912 (E_RNA) where: Base-Base interactions energy: -218.320 where: short stacking energy: -81.351 Base-Backbone interact. energy: 0.684 local terms energy: -76.445784 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -249.442260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.442260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.746118 (E_RNA) where: Base-Base interactions energy: -168.059 where: short stacking energy: -61.659 Base-Backbone interact. energy: -0.594 local terms energy: -81.093002 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -16.051 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: 2 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -263.947871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.947871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.070458 (E_RNA) where: Base-Base interactions energy: -190.036 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.570 local terms energy: -73.464864 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -2.921 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -199.836938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.836938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.740594 (E_RNA) where: Base-Base interactions energy: -153.567 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.273 local terms energy: -52.900769 where: bonds (distance) C4'-P energy: -5.308 bonds (distance) P-C4' energy: -10.512 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -339.412260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.412260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.526014 (E_RNA) where: Base-Base interactions energy: -243.094 where: short stacking energy: -90.409 Base-Backbone interact. energy: -0.578 local terms energy: -95.853956 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -338.589459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.589459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.595776 (E_RNA) where: Base-Base interactions energy: -243.221 where: short stacking energy: -94.598 Base-Backbone interact. energy: -0.374 local terms energy: -95.000964 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -314.211394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.418501 (E_RNA) where: Base-Base interactions energy: -217.982 where: short stacking energy: -81.113 Base-Backbone interact. energy: -0.502 local terms energy: -95.934086 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -301.511907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.511907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.559740 (E_RNA) where: Base-Base interactions energy: -217.030 where: short stacking energy: -82.881 Base-Backbone interact. energy: -0.824 local terms energy: -83.706042 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -22.448 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: 172 Temperature: 1.157143 Total energy: -304.430671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.430671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.729722 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -87.810 Base-Backbone interact. energy: -1.092 local terms energy: -85.199358 where: bonds (distance) C4'-P energy: -7.295 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -238.655881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.655881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.793463 (E_RNA) where: Base-Base interactions energy: -169.277 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.217 local terms energy: -69.299069 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -261.023175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.023175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.322524 (E_RNA) where: Base-Base interactions energy: -191.982 where: short stacking energy: -72.251 Base-Backbone interact. energy: -0.307 local terms energy: -69.034401 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -220.478680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.478680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.772981 (E_RNA) where: Base-Base interactions energy: -155.066 where: short stacking energy: -60.317 Base-Backbone interact. energy: -1.627 local terms energy: -66.079677 where: bonds (distance) C4'-P energy: -5.867 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -331.734899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.734899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.769736 (E_RNA) where: Base-Base interactions energy: -238.629 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.461 local terms energy: -92.679983 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -327.507745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.507745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.770652 (E_RNA) where: Base-Base interactions energy: -235.777 where: short stacking energy: -100.286 Base-Backbone interact. energy: 0.391 local terms energy: -92.384401 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -316.639257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.639257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.663658 (E_RNA) where: Base-Base interactions energy: -225.785 where: short stacking energy: -87.797 Base-Backbone interact. energy: 0.008 local terms energy: -90.887192 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -319.603270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.603270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.619941 (E_RNA) where: Base-Base interactions energy: -228.923 where: short stacking energy: -84.105 Base-Backbone interact. energy: -1.052 local terms energy: -89.644557 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -310.569620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.569620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.660841 (E_RNA) where: Base-Base interactions energy: -229.155 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.447 local terms energy: -81.058303 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -261.206479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.206479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.454213 (E_RNA) where: Base-Base interactions energy: -184.594 where: short stacking energy: -62.453 Base-Backbone interact. energy: -0.465 local terms energy: -76.395276 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -226.673324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.673324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.322231 (E_RNA) where: Base-Base interactions energy: -155.737 where: short stacking energy: -58.394 Base-Backbone interact. energy: 0.551 local terms energy: -73.136362 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -218.175315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.175315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.339328 (E_RNA) where: Base-Base interactions energy: -151.531 where: short stacking energy: -58.772 Base-Backbone interact. energy: -0.170 local terms energy: -71.638069 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -331.075300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.075300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.170037 (E_RNA) where: Base-Base interactions energy: -242.395 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.453 local terms energy: -88.321591 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -326.299553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.299553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.437193 (E_RNA) where: Base-Base interactions energy: -241.765 where: short stacking energy: -94.346 Base-Backbone interact. energy: 2.300 local terms energy: -86.971726 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -311.392869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.392869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.526822 (E_RNA) where: Base-Base interactions energy: -231.710 where: short stacking energy: -92.956 Base-Backbone interact. energy: -1.000 local terms energy: -78.816843 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -316.226439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.226439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.303284 (E_RNA) where: Base-Base interactions energy: -220.754 where: short stacking energy: -87.517 Base-Backbone interact. energy: -0.176 local terms energy: -95.373233 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -297.281419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.281419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.320437 (E_RNA) where: Base-Base interactions energy: -219.987 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.284 local terms energy: -77.049374 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -278.799750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.799750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.843346 (E_RNA) where: Base-Base interactions energy: -198.705 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.330 local terms energy: -79.808060 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -17.545 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: 174 Temperature: 1.285714 Total energy: -213.627771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.627771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.597350 (E_RNA) where: Base-Base interactions energy: -149.529 where: short stacking energy: -61.007 Base-Backbone interact. energy: -0.018 local terms energy: -66.050179 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -249.379111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.379111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.918757 (E_RNA) where: Base-Base interactions energy: -175.508 where: short stacking energy: -70.721 Base-Backbone interact. energy: -0.661 local terms energy: -73.749420 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -334.483317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.483317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.689163 (E_RNA) where: Base-Base interactions energy: -242.398 where: short stacking energy: -100.347 Base-Backbone interact. energy: -0.490 local terms energy: -91.801803 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -22.453 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: 175 Temperature: 0.964286 Total energy: -323.232333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.232333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.285344 (E_RNA) where: Base-Base interactions energy: -232.503 where: short stacking energy: -88.482 Base-Backbone interact. energy: -0.308 local terms energy: -90.473680 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -324.049778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.049778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.140154 (E_RNA) where: Base-Base interactions energy: -228.454 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.746 local terms energy: -94.939723 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -313.423197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.423197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.423197 (E_RNA) where: Base-Base interactions energy: -215.281 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.248 local terms energy: -97.893809 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -303.096873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.096873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.373290 (E_RNA) where: Base-Base interactions energy: -223.038 where: short stacking energy: -88.389 Base-Backbone interact. energy: 0.729 local terms energy: -81.064510 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -281.920185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.920185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.128104 (E_RNA) where: Base-Base interactions energy: -202.727 where: short stacking energy: -75.641 Base-Backbone interact. energy: 0.166 local terms energy: -79.566932 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -17.833 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: 175 Temperature: 1.285714 Total energy: -227.237260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.237260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.534424 (E_RNA) where: Base-Base interactions energy: -154.904 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.346 local terms energy: -73.284410 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -246.720449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.720449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.870051 (E_RNA) where: Base-Base interactions energy: -180.126 where: short stacking energy: -65.221 Base-Backbone interact. energy: 4.633 local terms energy: -71.377216 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -325.402785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.402785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.485913 (E_RNA) where: Base-Base interactions energy: -237.318 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.291 local terms energy: -87.876571 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -21.314 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: 6 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -331.970868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.970868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.265442 (E_RNA) where: Base-Base interactions energy: -241.045 where: short stacking energy: -97.020 Base-Backbone interact. energy: 2.445 local terms energy: -93.664718 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -321.660606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.660606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.853444 (E_RNA) where: Base-Base interactions energy: -235.286 where: short stacking energy: -93.553 Base-Backbone interact. energy: -1.129 local terms energy: -85.437618 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -25.760 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: 4 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -309.753697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.753697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.034197 (E_RNA) where: Base-Base interactions energy: -222.470 where: short stacking energy: -92.192 Base-Backbone interact. energy: -1.301 local terms energy: -86.263298 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -297.937713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.937713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.091839 (E_RNA) where: Base-Base interactions energy: -210.773 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.411 local terms energy: -86.907685 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -22.078 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: 8 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -287.720213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.720213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.852817 (E_RNA) where: Base-Base interactions energy: -197.224 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.196 local terms energy: -90.432716 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -21.499 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: 176 Temperature: 1.285714 Total energy: -245.513271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.783431 (E_RNA) where: Base-Base interactions energy: -181.563 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.393 local terms energy: -63.828028 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -225.872014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.872014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.701445 (E_RNA) where: Base-Base interactions energy: -159.497 where: short stacking energy: -60.673 Base-Backbone interact. energy: -0.301 local terms energy: -69.902905 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -322.501126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.501126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.529195 (E_RNA) where: Base-Base interactions energy: -226.913 where: short stacking energy: -97.161 Base-Backbone interact. energy: -0.608 local terms energy: -95.008083 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -23.160 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: 177 Temperature: 0.964286 Total energy: -325.515038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.515038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.572840 (E_RNA) where: Base-Base interactions energy: -238.507 where: short stacking energy: -93.428 Base-Backbone interact. energy: -0.408 local terms energy: -86.657455 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -332.128350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.128350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.203703 (E_RNA) where: Base-Base interactions energy: -243.234 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.537 local terms energy: -88.432228 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -312.618058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.618058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.694497 (E_RNA) where: Base-Base interactions energy: -219.498 where: short stacking energy: -86.289 Base-Backbone interact. energy: -1.085 local terms energy: -92.111362 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -21.869 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: 2 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -312.888645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.888645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.064067 (E_RNA) where: Base-Base interactions energy: -222.983 where: short stacking energy: -99.733 Base-Backbone interact. energy: -0.285 local terms energy: -89.796515 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -281.763214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.763214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.132977 (E_RNA) where: Base-Base interactions energy: -202.685 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.737 local terms energy: -78.710707 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -21.874 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: 177 Temperature: 1.285714 Total energy: -245.182434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.182434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.367600 (E_RNA) where: Base-Base interactions energy: -170.022 where: short stacking energy: -55.309 Base-Backbone interact. energy: -0.051 local terms energy: -75.294536 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -212.434441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.434441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.547993 (E_RNA) where: Base-Base interactions energy: -162.083 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.337 local terms energy: -55.127976 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: 1.489 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 5.114 (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: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -341.719791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.719791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.801419 (E_RNA) where: Base-Base interactions energy: -242.408 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.666 local terms energy: -98.727542 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -25.146 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: 1 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -317.400060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.400060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.465869 (E_RNA) where: Base-Base interactions energy: -233.183 where: short stacking energy: -87.246 Base-Backbone interact. energy: -0.544 local terms energy: -83.738801 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -339.361032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.361032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.445464 (E_RNA) where: Base-Base interactions energy: -250.822 where: short stacking energy: -98.055 Base-Backbone interact. energy: -1.043 local terms energy: -87.580040 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -302.410622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.410622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.591117 (E_RNA) where: Base-Base interactions energy: -216.245 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.709 local terms energy: -85.637429 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -296.518915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.518915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.736532 (E_RNA) where: Base-Base interactions energy: -203.543 where: short stacking energy: -70.963 Base-Backbone interact. energy: -0.800 local terms energy: -92.393585 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -309.503310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.525543 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.659 local terms energy: -77.208057 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -18.048 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: 178 Temperature: 1.285714 Total energy: -234.837689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.837689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.152127 (E_RNA) where: Base-Base interactions energy: -172.259 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.185 local terms energy: -66.707672 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -249.908370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.908370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.077304 (E_RNA) where: Base-Base interactions energy: -187.547 where: short stacking energy: -70.232 Base-Backbone interact. energy: 0.680 local terms energy: -63.210246 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -344.695201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.812806 (E_RNA) where: Base-Base interactions energy: -241.476 where: short stacking energy: -98.850 Base-Backbone interact. energy: -0.555 local terms energy: -102.781237 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -24.005 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: 6 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -331.819431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.819431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.916221 (E_RNA) where: Base-Base interactions energy: -242.300 where: short stacking energy: -92.245 Base-Backbone interact. energy: -0.711 local terms energy: -88.904877 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -21.375 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: 179 Temperature: 1.028571 Total energy: -318.394161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.394161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.413845 (E_RNA) where: Base-Base interactions energy: -223.889 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.161 local terms energy: -94.363864 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -23.895 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: 2 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -297.288487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.288487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.455613 (E_RNA) where: Base-Base interactions energy: -212.240 where: short stacking energy: -79.574 Base-Backbone interact. energy: -0.567 local terms energy: -84.648961 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -295.135061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.135061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.248675 (E_RNA) where: Base-Base interactions energy: -218.364 where: short stacking energy: -91.705 Base-Backbone interact. energy: -0.593 local terms energy: -76.291594 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -305.757110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.757110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.775372 (E_RNA) where: Base-Base interactions energy: -231.239 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.745 local terms energy: -73.791646 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -18.755 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: 179 Temperature: 1.285714 Total energy: -220.593041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.996512 (E_RNA) where: Base-Base interactions energy: -161.855 where: short stacking energy: -48.991 Base-Backbone interact. energy: -0.279 local terms energy: -65.862927 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -256.284076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.284076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.393732 (E_RNA) where: Base-Base interactions energy: -183.308 where: short stacking energy: -69.197 Base-Backbone interact. energy: -0.198 local terms energy: -72.887685 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -10.667 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -338.849710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.849710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.981095 (E_RNA) where: Base-Base interactions energy: -244.684 where: short stacking energy: -94.902 Base-Backbone interact. energy: -0.989 local terms energy: -93.307992 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -25.349 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: 180 Temperature: 0.964286 Total energy: -323.130600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.130600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.242160 (E_RNA) where: Base-Base interactions energy: -226.932 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.487 local terms energy: -95.823032 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -22.018 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: 2 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -307.051613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.051613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.078842 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.770 local terms energy: -84.190449 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -21.468 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: 180 Temperature: 1.092857 Total energy: -310.367277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.367277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.372929 (E_RNA) where: Base-Base interactions energy: -223.255 where: short stacking energy: -84.511 Base-Backbone interact. energy: 1.771 local terms energy: -88.889161 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -21.994 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -317.460355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.460355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.515370 (E_RNA) where: Base-Base interactions energy: -231.379 where: short stacking energy: -87.569 Base-Backbone interact. energy: -0.191 local terms energy: -85.945528 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -17.396 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: 180 Temperature: 1.221429 Total energy: -300.038122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.038122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.316001 (E_RNA) where: Base-Base interactions energy: -217.419 where: short stacking energy: -81.108 Base-Backbone interact. energy: 0.075 local terms energy: -82.971618 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -21.398 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: 180 Temperature: 1.285714 Total energy: -274.815886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.815886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.960237 (E_RNA) where: Base-Base interactions energy: -201.554 where: short stacking energy: -77.231 Base-Backbone interact. energy: 0.261 local terms energy: -73.667382 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -14.484 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: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -228.637942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.637942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.649113 (E_RNA) where: Base-Base interactions energy: -164.226 where: short stacking energy: -67.477 Base-Backbone interact. energy: 2.095 local terms energy: -72.517264 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -334.121788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.121788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.340418 (E_RNA) where: Base-Base interactions energy: -236.243 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.661 local terms energy: -97.436876 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -21.177 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -309.482124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.482124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.536015 (E_RNA) where: Base-Base interactions energy: -218.425 where: short stacking energy: -90.698 Base-Backbone interact. energy: -1.586 local terms energy: -89.525106 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -23.407 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: 181 Temperature: 1.028571 Total energy: -313.187205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.187205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.205243 (E_RNA) where: Base-Base interactions energy: -222.734 where: short stacking energy: -92.128 Base-Backbone interact. energy: -1.507 local terms energy: -88.964331 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -319.565255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.565255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.590574 (E_RNA) where: Base-Base interactions energy: -226.007 where: short stacking energy: -79.411 Base-Backbone interact. energy: -1.018 local terms energy: -92.566262 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -18.590 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: 1 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -286.435312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.435312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.637078 (E_RNA) where: Base-Base interactions energy: -213.014 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.304 local terms energy: -73.319194 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -17.223 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: 3 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -260.229337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.229337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.339625 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -75.008 Base-Backbone interact. energy: 5.654 local terms energy: -76.715530 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -291.319584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.319584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.350224 (E_RNA) where: Base-Base interactions energy: -221.485 where: short stacking energy: -80.652 Base-Backbone interact. energy: -0.398 local terms energy: -69.466335 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -230.580959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.580959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.475672 (E_RNA) where: Base-Base interactions energy: -155.595 where: short stacking energy: -55.779 Base-Backbone interact. energy: -1.191 local terms energy: -76.690247 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 2.895 (S_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: 182 Temperature: 0.900000 Total energy: -329.587835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.587835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.695249 (E_RNA) where: Base-Base interactions energy: -225.615 where: short stacking energy: -90.698 Base-Backbone interact. energy: -1.253 local terms energy: -102.827603 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -23.423 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: 6 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -329.763762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.763762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.068116 (E_RNA) where: Base-Base interactions energy: -237.325 where: short stacking energy: -97.690 Base-Backbone interact. energy: 0.128 local terms energy: -92.870910 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -22.895 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: 8 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -325.542556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.542556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.673504 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -93.874 Base-Backbone interact. energy: -0.916 local terms energy: -89.530441 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -22.126 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: 5 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -309.393518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.393518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.478294 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.367 local terms energy: -84.236562 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -24.307 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: 182 Temperature: 1.157143 Total energy: -271.744926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.744926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.394495 (E_RNA) where: Base-Base interactions energy: -200.404 where: short stacking energy: -83.644 Base-Backbone interact. energy: -0.279 local terms energy: -71.711954 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -285.330373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.330373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.453965 (E_RNA) where: Base-Base interactions energy: -202.050 where: short stacking energy: -71.925 Base-Backbone interact. energy: -1.048 local terms energy: -82.356634 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -282.748172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.748172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.913600 (E_RNA) where: Base-Base interactions energy: -205.599 where: short stacking energy: -83.595 Base-Backbone interact. energy: -1.137 local terms energy: -76.177048 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -225.555968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.555968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.368036 (E_RNA) where: Base-Base interactions energy: -165.798 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.243 local terms energy: -62.327109 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 2.812 (S_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: 183 Temperature: 0.900000 Total energy: -336.510959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.510959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.582109 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -97.980 Base-Backbone interact. energy: -0.591 local terms energy: -98.076077 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -24.642 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: 6 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -340.655601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.655601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.667696 (E_RNA) where: Base-Base interactions energy: -247.600 where: short stacking energy: -102.110 Base-Backbone interact. energy: 0.087 local terms energy: -93.155218 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -25.299 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: 183 Temperature: 1.028571 Total energy: -328.411667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.411667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.698373 (E_RNA) where: Base-Base interactions energy: -242.046 where: short stacking energy: -87.594 Base-Backbone interact. energy: 2.534 local terms energy: -89.186416 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -315.932046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.932046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.156592 (E_RNA) where: Base-Base interactions energy: -224.177 where: short stacking energy: -93.036 Base-Backbone interact. energy: -1.500 local terms energy: -90.479069 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -23.687 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: 3 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -299.386787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.386787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.800066 (E_RNA) where: Base-Base interactions energy: -210.306 where: short stacking energy: -76.970 Base-Backbone interact. energy: 0.812 local terms energy: -90.305798 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -16.791 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: 183 Temperature: 1.221429 Total energy: -305.925529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.925529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.087522 (E_RNA) where: Base-Base interactions energy: -227.144 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.607 local terms energy: -78.336988 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -291.273806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.273806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.352534 (E_RNA) where: Base-Base interactions energy: -213.985 where: short stacking energy: -76.269 Base-Backbone interact. energy: -0.127 local terms energy: -77.240406 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -20.742 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: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -215.494706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.494706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.327408 (E_RNA) where: Base-Base interactions energy: -158.838 where: short stacking energy: -66.736 Base-Backbone interact. energy: 0.323 local terms energy: -62.812147 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 5.833 (S_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: 184 Temperature: 0.900000 Total energy: -324.917727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.917727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.917727 (E_RNA) where: Base-Base interactions energy: -225.859 where: short stacking energy: -86.164 Base-Backbone interact. energy: -1.109 local terms energy: -97.949509 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -333.147537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.147537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.158456 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.518 local terms energy: -87.516508 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -318.147348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.147348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.229605 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -97.226 Base-Backbone interact. energy: 1.649 local terms energy: -81.963975 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -24.353 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: 8 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -320.002583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.002583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.111113 (E_RNA) where: Base-Base interactions energy: -226.069 where: short stacking energy: -82.633 Base-Backbone interact. energy: 0.076 local terms energy: -94.117841 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -21.700 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: 184 Temperature: 1.157143 Total energy: -332.443907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.443907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.657768 (E_RNA) where: Base-Base interactions energy: -231.060 where: short stacking energy: -89.020 Base-Backbone interact. energy: 0.221 local terms energy: -101.818513 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -25.240 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: 184 Temperature: 1.221429 Total energy: -281.630513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.630513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.979926 (E_RNA) where: Base-Base interactions energy: -205.876 where: short stacking energy: -83.140 Base-Backbone interact. energy: 2.730 local terms energy: -78.833909 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -217.883471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.883471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.124633 (E_RNA) where: Base-Base interactions energy: -158.081 where: short stacking energy: -49.796 Base-Backbone interact. energy: 1.240 local terms energy: -63.283197 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 2.241 (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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -284.797647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.797647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947068 (E_RNA) where: Base-Base interactions energy: -208.658 where: short stacking energy: -79.547 Base-Backbone interact. energy: -0.922 local terms energy: -75.367728 where: bonds (distance) C4'-P energy: -5.728 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -330.236392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.236392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.302079 (E_RNA) where: Base-Base interactions energy: -231.099 where: short stacking energy: -89.552 Base-Backbone interact. energy: -1.024 local terms energy: -98.179251 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -331.673548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.673548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.753886 (E_RNA) where: Base-Base interactions energy: -235.990 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.138 local terms energy: -95.625395 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -321.826400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.826400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.964659 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.353 local terms energy: -87.643881 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -303.397884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.397884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.579642 (E_RNA) where: Base-Base interactions energy: -217.188 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.444 local terms energy: -85.947962 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -307.243304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.243304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.269679 (E_RNA) where: Base-Base interactions energy: -220.044 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.634 local terms energy: -86.591220 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -272.973033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.973033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.211806 (E_RNA) where: Base-Base interactions energy: -199.083 where: short stacking energy: -70.963 Base-Backbone interact. energy: -0.302 local terms energy: -73.826594 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -226.120737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.120737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.012641 (E_RNA) where: Base-Base interactions energy: -153.384 where: short stacking energy: -51.890 Base-Backbone interact. energy: -1.294 local terms energy: -75.334560 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -274.110698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.110698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.410597 (E_RNA) where: Base-Base interactions energy: -196.873 where: short stacking energy: -72.712 Base-Backbone interact. energy: 0.447 local terms energy: -77.984472 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -341.776549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.776549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.787800 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -96.212 Base-Backbone interact. energy: -0.543 local terms energy: -95.184695 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -23.574 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: 2 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -327.453906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.453906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.560594 (E_RNA) where: Base-Base interactions energy: -229.354 where: short stacking energy: -95.351 Base-Backbone interact. energy: 1.297 local terms energy: -99.503890 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -23.709 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: 5 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -325.008459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.008459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.082307 (E_RNA) where: Base-Base interactions energy: -229.973 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.895 local terms energy: -94.214931 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -25.188 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: 4 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -308.096481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.096481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.346641 (E_RNA) where: Base-Base interactions energy: -221.451 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.669 local terms energy: -86.226579 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -23.367 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: 8 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -307.720285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.720285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.725513 (E_RNA) where: Base-Base interactions energy: -221.718 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.413 local terms energy: -85.594431 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -22.219 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: 186 Temperature: 1.221429 Total energy: -267.729578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.729578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.861004 (E_RNA) where: Base-Base interactions energy: -188.713 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.092 local terms energy: -79.055270 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -14.626 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: 1 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -261.853866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.853866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.906754 (E_RNA) where: Base-Base interactions energy: -190.481 where: short stacking energy: -69.605 Base-Backbone interact. energy: 0.570 local terms energy: -71.995806 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -213.377487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.377487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.798930 (E_RNA) where: Base-Base interactions energy: -154.501 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.668 local terms energy: -62.630207 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -14.081 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -334.030065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.030065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.191805 (E_RNA) where: Base-Base interactions energy: -239.925 where: short stacking energy: -92.502 Base-Backbone interact. energy: -0.445 local terms energy: -93.822021 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -24.422 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: 5 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -334.146302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.146302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.324807 (E_RNA) where: Base-Base interactions energy: -239.953 where: short stacking energy: -97.792 Base-Backbone interact. energy: -1.002 local terms energy: -93.370449 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -324.151340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.151340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.196686 (E_RNA) where: Base-Base interactions energy: -227.075 where: short stacking energy: -91.508 Base-Backbone interact. energy: -0.803 local terms energy: -96.319542 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -23.305 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: 187 Temperature: 1.092857 Total energy: -318.067171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.067171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.096175 (E_RNA) where: Base-Base interactions energy: -237.928 where: short stacking energy: -84.087 Base-Backbone interact. energy: -0.630 local terms energy: -79.537730 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -307.196945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.196945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.264524 (E_RNA) where: Base-Base interactions energy: -218.324 where: short stacking energy: -82.801 Base-Backbone interact. energy: 0.598 local terms energy: -89.537977 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -303.186779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.186779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.385955 (E_RNA) where: Base-Base interactions energy: -220.850 where: short stacking energy: -88.483 Base-Backbone interact. energy: 0.408 local terms energy: -82.944122 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -19.105 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: 3 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -265.117365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.117365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.468387 (E_RNA) where: Base-Base interactions energy: -173.748 where: short stacking energy: -64.738 Base-Backbone interact. energy: 0.238 local terms energy: -91.957662 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -17.546 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: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -181.182533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.182533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.297323 (E_RNA) where: Base-Base interactions energy: -112.116 where: short stacking energy: -40.605 Base-Backbone interact. energy: -0.556 local terms energy: -72.625323 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 4.115 (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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -337.369316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.369316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.535600 (E_RNA) where: Base-Base interactions energy: -234.996 where: short stacking energy: -92.795 Base-Backbone interact. energy: -0.858 local terms energy: -101.681676 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -330.496386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.496386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.496386 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -89.912 Base-Backbone interact. energy: -1.153 local terms energy: -92.810701 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: -0.000 (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: 188 Temperature: 1.028571 Total energy: -332.946299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.946299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.090804 (E_RNA) where: Base-Base interactions energy: -248.000 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.209 local terms energy: -84.881697 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -304.957197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.957197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.120879 (E_RNA) where: Base-Base interactions energy: -211.279 where: short stacking energy: -80.056 Base-Backbone interact. energy: -1.151 local terms energy: -92.690714 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -21.298 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: 1 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -302.963085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.963085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.081452 (E_RNA) where: Base-Base interactions energy: -218.072 where: short stacking energy: -87.681 Base-Backbone interact. energy: 0.015 local terms energy: -85.025270 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -23.670 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: 4 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -292.197638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.197638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.397312 (E_RNA) where: Base-Base interactions energy: -218.728 where: short stacking energy: -79.724 Base-Backbone interact. energy: -0.240 local terms energy: -73.429492 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -271.421525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.421525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.867127 (E_RNA) where: Base-Base interactions energy: -192.762 where: short stacking energy: -68.012 Base-Backbone interact. energy: -0.226 local terms energy: -78.878650 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -196.677944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.677944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.832230 (E_RNA) where: Base-Base interactions energy: -134.182 where: short stacking energy: -46.529 Base-Backbone interact. energy: 2.569 local terms energy: -72.219305 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -328.612252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.612252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.612252 (E_RNA) where: Base-Base interactions energy: -233.448 where: short stacking energy: -89.397 Base-Backbone interact. energy: -0.507 local terms energy: -94.657981 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 0.964286 Total energy: -340.824871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.824871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.896787 (E_RNA) where: Base-Base interactions energy: -239.494 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.070 local terms energy: -101.332894 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -25.096 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: 189 Temperature: 1.028571 Total energy: -329.994688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.994688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.043257 (E_RNA) where: Base-Base interactions energy: -234.908 where: short stacking energy: -92.769 Base-Backbone interact. energy: -0.875 local terms energy: -94.260299 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -23.411 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: 1 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -304.743572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.743572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.847508 (E_RNA) where: Base-Base interactions energy: -227.220 where: short stacking energy: -89.182 Base-Backbone interact. energy: 3.755 local terms energy: -81.382337 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -306.363323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.363323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.404722 (E_RNA) where: Base-Base interactions energy: -221.076 where: short stacking energy: -85.331 Base-Backbone interact. energy: -0.611 local terms energy: -84.717260 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -273.354336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.354336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.608027 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -81.255 Base-Backbone interact. energy: 1.227 local terms energy: -79.430056 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -267.906835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.906835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.143043 (E_RNA) where: Base-Base interactions energy: -196.834 where: short stacking energy: -63.316 Base-Backbone interact. energy: -0.029 local terms energy: -71.279390 where: bonds (distance) C4'-P energy: -5.426 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -12.225 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -207.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.907007 (E_RNA) where: Base-Base interactions energy: -142.201 where: short stacking energy: -54.898 Base-Backbone interact. energy: -0.911 local terms energy: -70.794643 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -17.187 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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -344.945451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.945451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.945451 (E_RNA) where: Base-Base interactions energy: -247.312 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.327 local terms energy: -97.306847 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 0.964286 Total energy: -326.971315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.971315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.053761 (E_RNA) where: Base-Base interactions energy: -237.584 where: short stacking energy: -91.547 Base-Backbone interact. energy: -0.515 local terms energy: -88.954894 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -19.760 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: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -331.129659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.129659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.332216 (E_RNA) where: Base-Base interactions energy: -237.751 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.629 local terms energy: -92.952332 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -306.755481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.755481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.839814 (E_RNA) where: Base-Base interactions energy: -216.842 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.411 local terms energy: -89.586834 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -303.471511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.471511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.647567 (E_RNA) where: Base-Base interactions energy: -218.781 where: short stacking energy: -84.087 Base-Backbone interact. energy: -0.586 local terms energy: -84.280622 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -275.404698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.404698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.705367 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.106 local terms energy: -74.007457 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -283.484823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.484823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.768625 (E_RNA) where: Base-Base interactions energy: -214.040 where: short stacking energy: -89.760 Base-Backbone interact. energy: 0.201 local terms energy: -69.930097 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -208.473952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.473952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.429319 (E_RNA) where: Base-Base interactions energy: -153.854 where: short stacking energy: -60.208 Base-Backbone interact. energy: 1.770 local terms energy: -62.345335 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. 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: -340.057848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.057848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.074987 (E_RNA) where: Base-Base interactions energy: -242.123 where: short stacking energy: -94.920 Base-Backbone interact. energy: 1.205 local terms energy: -99.156618 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -320.456912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.456912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.456912 (E_RNA) where: Base-Base interactions energy: -226.702 where: short stacking energy: -88.320 Base-Backbone interact. energy: 0.157 local terms energy: -93.911790 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -320.766096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.846297 (E_RNA) where: Base-Base interactions energy: -235.276 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.322 local terms energy: -85.248443 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -20.260 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: 2 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -315.920803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.920803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.993025 (E_RNA) where: Base-Base interactions energy: -227.056 where: short stacking energy: -90.040 Base-Backbone interact. energy: -0.497 local terms energy: -88.439911 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -22.717 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: 1 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -298.125096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.125096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.205111 (E_RNA) where: Base-Base interactions energy: -210.084 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.118 local terms energy: -88.003087 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -21.302 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: 4 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -280.561804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.561804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.679456 (E_RNA) where: Base-Base interactions energy: -204.362 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.448 local terms energy: -75.869323 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -274.130823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.130823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.770816 (E_RNA) where: Base-Base interactions energy: -190.982 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.148 local terms energy: -83.641626 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -194.108820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.108820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.669541 (E_RNA) where: Base-Base interactions energy: -127.118 where: short stacking energy: -46.375 Base-Backbone interact. energy: 1.024 local terms energy: -73.575302 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -339.558484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.558484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.591237 (E_RNA) where: Base-Base interactions energy: -253.956 where: short stacking energy: -99.383 Base-Backbone interact. energy: 0.430 local terms energy: -86.065110 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -329.663474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.663474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.796334 (E_RNA) where: Base-Base interactions energy: -242.043 where: short stacking energy: -92.090 Base-Backbone interact. energy: 0.975 local terms energy: -88.728437 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -330.121196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.121196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.346917 (E_RNA) where: Base-Base interactions energy: -241.676 where: short stacking energy: -95.921 Base-Backbone interact. energy: -0.519 local terms energy: -88.151790 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -22.508 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: 192 Temperature: 1.092857 Total energy: -300.874457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.874457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.003394 (E_RNA) where: Base-Base interactions energy: -214.616 where: short stacking energy: -79.337 Base-Backbone interact. energy: -0.610 local terms energy: -85.777351 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -295.740962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.740962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.795558 (E_RNA) where: Base-Base interactions energy: -211.183 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.699 local terms energy: -83.913964 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -296.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.873401 (E_RNA) where: Base-Base interactions energy: -221.550 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.230 local terms energy: -75.093374 where: bonds (distance) C4'-P energy: -4.884 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -272.226745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.226745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.249897 (E_RNA) where: Base-Base interactions energy: -186.499 where: short stacking energy: -73.264 Base-Backbone interact. energy: -0.713 local terms energy: -85.037566 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -192.031930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.031930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.140054 (E_RNA) where: Base-Base interactions energy: -132.648 where: short stacking energy: -52.003 Base-Backbone interact. energy: -0.359 local terms energy: -60.133081 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -341.439857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.439857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.439857 (E_RNA) where: Base-Base interactions energy: -242.717 where: short stacking energy: -95.076 Base-Backbone interact. energy: -0.233 local terms energy: -98.489712 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 0.964286 Total energy: -329.808045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.808045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.942304 (E_RNA) where: Base-Base interactions energy: -236.189 where: short stacking energy: -97.210 Base-Backbone interact. energy: -0.956 local terms energy: -92.797164 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -330.464704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.464704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464970 (E_RNA) where: Base-Base interactions energy: -240.241 where: short stacking energy: -95.576 Base-Backbone interact. energy: -0.552 local terms energy: -89.671384 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.092857 Total energy: -320.528585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.528585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.528585 (E_RNA) where: Base-Base interactions energy: -226.656 where: short stacking energy: -83.216 Base-Backbone interact. energy: -0.469 local terms energy: -93.403819 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.157143 Total energy: -291.425276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.425276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.537786 (E_RNA) where: Base-Base interactions energy: -217.250 where: short stacking energy: -77.659 Base-Backbone interact. energy: -0.607 local terms energy: -73.681523 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -21.167 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: 3 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -269.803486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.803486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.284243 (E_RNA) where: Base-Base interactions energy: -192.176 where: short stacking energy: -74.406 Base-Backbone interact. energy: -0.355 local terms energy: -77.753358 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -292.943424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.943424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.289655 (E_RNA) where: Base-Base interactions energy: -221.286 where: short stacking energy: -81.137 Base-Backbone interact. energy: -0.443 local terms energy: -71.560678 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -207.232304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.232304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.280076 (E_RNA) where: Base-Base interactions energy: -145.470 where: short stacking energy: -61.717 Base-Backbone interact. energy: -0.200 local terms energy: -69.610407 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -336.389080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.389080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.447761 (E_RNA) where: Base-Base interactions energy: -236.975 where: short stacking energy: -93.220 Base-Backbone interact. energy: -1.028 local terms energy: -98.445557 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -331.692979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.692979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.882655 (E_RNA) where: Base-Base interactions energy: -238.772 where: short stacking energy: -89.724 Base-Backbone interact. energy: -1.091 local terms energy: -92.020043 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -323.393701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.393701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.621028 (E_RNA) where: Base-Base interactions energy: -230.053 where: short stacking energy: -90.857 Base-Backbone interact. energy: 0.315 local terms energy: -93.882942 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -21.279 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: 5 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -310.365956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.365956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.451020 (E_RNA) where: Base-Base interactions energy: -217.764 where: short stacking energy: -87.433 Base-Backbone interact. energy: -0.128 local terms energy: -92.559051 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -25.404 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: 194 Temperature: 1.157143 Total energy: -304.759853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.759853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.772700 (E_RNA) where: Base-Base interactions energy: -222.292 where: short stacking energy: -82.271 Base-Backbone interact. energy: -0.440 local terms energy: -82.041616 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -277.724620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.724620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.948569 (E_RNA) where: Base-Base interactions energy: -204.739 where: short stacking energy: -87.293 Base-Backbone interact. energy: 0.017 local terms energy: -73.226722 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -280.057854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.057854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.258286 (E_RNA) where: Base-Base interactions energy: -209.335 where: short stacking energy: -81.397 Base-Backbone interact. energy: 0.174 local terms energy: -71.096967 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -191.174920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.174920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.370219 (E_RNA) where: Base-Base interactions energy: -130.830 where: short stacking energy: -45.114 Base-Backbone interact. energy: 1.588 local terms energy: -65.127902 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -328.373983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.373983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.410605 (E_RNA) where: Base-Base interactions energy: -229.776 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.618 local terms energy: -98.016174 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -22.100 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: 4 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -327.311636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.311636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.314783 (E_RNA) where: Base-Base interactions energy: -227.494 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.927 local terms energy: -98.893358 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -23.424 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: 8 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -331.428735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.428735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.428735 (E_RNA) where: Base-Base interactions energy: -244.065 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.198 local terms energy: -87.165739 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (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: 195 Temperature: 1.092857 Total energy: -316.696563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.696563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.798460 (E_RNA) where: Base-Base interactions energy: -221.532 where: short stacking energy: -92.908 Base-Backbone interact. energy: -0.611 local terms energy: -94.655667 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -25.640 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: 195 Temperature: 1.157143 Total energy: -294.489936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.489936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.533886 (E_RNA) where: Base-Base interactions energy: -219.785 where: short stacking energy: -79.229 Base-Backbone interact. energy: 0.283 local terms energy: -75.032138 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -301.232050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.232050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.353438 (E_RNA) where: Base-Base interactions energy: -213.905 where: short stacking energy: -86.301 Base-Backbone interact. energy: 0.961 local terms energy: -88.410022 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -265.960249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.960249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.104114 (E_RNA) where: Base-Base interactions energy: -205.377 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.584 local terms energy: -60.143407 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -1.647 tors. eta vs tors. theta energy: -16.257 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -185.070703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.070703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.092515 (E_RNA) where: Base-Base interactions energy: -130.960 where: short stacking energy: -44.765 Base-Backbone interact. energy: 0.212 local terms energy: -57.343862 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -2.650 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -338.940648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.940648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.125960 (E_RNA) where: Base-Base interactions energy: -247.860 where: short stacking energy: -93.231 Base-Backbone interact. energy: 0.559 local terms energy: -91.824625 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -22.757 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -328.924548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.924548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.976337 (E_RNA) where: Base-Base interactions energy: -241.172 where: short stacking energy: -98.557 Base-Backbone interact. energy: 1.655 local terms energy: -89.458564 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -326.202847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.202847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.293889 (E_RNA) where: Base-Base interactions energy: -229.279 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.077 local terms energy: -96.937765 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -325.462719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.462719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.500830 (E_RNA) where: Base-Base interactions energy: -231.809 where: short stacking energy: -94.483 Base-Backbone interact. energy: -0.547 local terms energy: -93.145456 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -24.152 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: 1 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -322.711045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.711045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.843737 (E_RNA) where: Base-Base interactions energy: -231.988 where: short stacking energy: -90.396 Base-Backbone interact. energy: -0.280 local terms energy: -90.575877 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -274.425117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.425117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.538524 (E_RNA) where: Base-Base interactions energy: -201.529 where: short stacking energy: -72.820 Base-Backbone interact. energy: 0.731 local terms energy: -73.740195 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -16.944 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: 3 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -244.040316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.040316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.121954 (E_RNA) where: Base-Base interactions energy: -170.669 where: short stacking energy: -71.836 Base-Backbone interact. energy: -0.649 local terms energy: -72.803877 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -14.782 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -213.267298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.267298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.863443 (E_RNA) where: Base-Base interactions energy: -150.053 where: short stacking energy: -52.133 Base-Backbone interact. energy: 0.294 local terms energy: -66.104238 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -332.161333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.161333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.279394 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -88.192 Base-Backbone interact. energy: -0.324 local terms energy: -94.205817 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -329.053140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.053140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.128705 (E_RNA) where: Base-Base interactions energy: -235.171 where: short stacking energy: -94.760 Base-Backbone interact. energy: -0.285 local terms energy: -93.673299 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -328.967833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.967833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.220869 (E_RNA) where: Base-Base interactions energy: -238.655 where: short stacking energy: -92.966 Base-Backbone interact. energy: -0.904 local terms energy: -89.661637 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -321.407854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.407854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.630447 (E_RNA) where: Base-Base interactions energy: -231.478 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.924 local terms energy: -89.228007 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -314.561054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.561054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.645551 (E_RNA) where: Base-Base interactions energy: -221.616 where: short stacking energy: -85.508 Base-Backbone interact. energy: -1.240 local terms energy: -91.790099 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -25.946 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: 197 Temperature: 1.221429 Total energy: -288.026166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.026166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.126038 (E_RNA) where: Base-Base interactions energy: -213.116 where: short stacking energy: -79.369 Base-Backbone interact. energy: -0.694 local terms energy: -74.316003 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -240.283660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.283660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.256131 (E_RNA) where: Base-Base interactions energy: -157.783 where: short stacking energy: -68.485 Base-Backbone interact. energy: -0.931 local terms energy: -83.542318 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 1.972 (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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -229.646175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.646175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.056880 (E_RNA) where: Base-Base interactions energy: -169.240 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.716 local terms energy: -60.100760 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -332.156180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.156180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.179805 (E_RNA) where: Base-Base interactions energy: -239.978 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.730 local terms energy: -91.471796 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -323.133159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.133159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.150883 (E_RNA) where: Base-Base interactions energy: -237.838 where: short stacking energy: -88.795 Base-Backbone interact. energy: -0.761 local terms energy: -84.551900 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -335.660068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.660068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.861779 (E_RNA) where: Base-Base interactions energy: -246.585 where: short stacking energy: -100.432 Base-Backbone interact. energy: -0.768 local terms energy: -88.508047 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -318.334017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.334017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.513522 (E_RNA) where: Base-Base interactions energy: -235.796 where: short stacking energy: -86.724 Base-Backbone interact. energy: 3.938 local terms energy: -86.655774 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -297.400684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.400684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.677620 (E_RNA) where: Base-Base interactions energy: -214.718 where: short stacking energy: -75.580 Base-Backbone interact. energy: -0.868 local terms energy: -82.091571 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -311.217969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.217969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.456997 (E_RNA) where: Base-Base interactions energy: -218.433 where: short stacking energy: -89.086 Base-Backbone interact. energy: -0.555 local terms energy: -92.469052 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -24.160 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: 7 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -236.093917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.093917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.502653 (E_RNA) where: Base-Base interactions energy: -167.421 where: short stacking energy: -63.444 Base-Backbone interact. energy: -0.457 local terms energy: -68.625083 where: bonds (distance) C4'-P energy: -5.220 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -235.388834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.388834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.749514 (E_RNA) where: Base-Base interactions energy: -166.382 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.181 local terms energy: -69.186451 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -324.906502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.906502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.984946 (E_RNA) where: Base-Base interactions energy: -228.298 where: short stacking energy: -92.418 Base-Backbone interact. energy: -0.405 local terms energy: -96.282497 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -321.306713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.306713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.400017 (E_RNA) where: Base-Base interactions energy: -231.246 where: short stacking energy: -91.483 Base-Backbone interact. energy: -2.039 local terms energy: -88.115033 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -319.034617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.034617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.161670 (E_RNA) where: Base-Base interactions energy: -218.724 where: short stacking energy: -87.578 Base-Backbone interact. energy: -0.118 local terms energy: -100.320305 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -19.813 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: 2 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -303.794592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.794592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037260 (E_RNA) where: Base-Base interactions energy: -212.195 where: short stacking energy: -81.461 Base-Backbone interact. energy: -0.457 local terms energy: -91.385129 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -304.781142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.781142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.167560 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -83.342 Base-Backbone interact. energy: 1.317 local terms energy: -93.302720 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -21.193 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: 8 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -299.576572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.576572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.731587 (E_RNA) where: Base-Base interactions energy: -212.843 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.927 local terms energy: -85.961963 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -241.086512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.086512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.278426 (E_RNA) where: Base-Base interactions energy: -171.962 where: short stacking energy: -57.218 Base-Backbone interact. energy: -0.134 local terms energy: -69.182295 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -228.655763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.655763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.085953 (E_RNA) where: Base-Base interactions energy: -153.539 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.389 local terms energy: -75.158612 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -16.824 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -339.845186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.845186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.984416 (E_RNA) where: Base-Base interactions energy: -245.669 where: short stacking energy: -98.956 Base-Backbone interact. energy: -0.463 local terms energy: -93.852747 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -328.379935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.379935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.469685 (E_RNA) where: Base-Base interactions energy: -231.584 where: short stacking energy: -89.655 Base-Backbone interact. energy: -1.008 local terms energy: -95.876819 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -25.966 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: 200 Temperature: 1.028571 Total energy: -300.465236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.465236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.533682 (E_RNA) where: Base-Base interactions energy: -218.718 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.614 local terms energy: -81.201132 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -24.015 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: 4 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -312.620483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.620483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.670199 (E_RNA) where: Base-Base interactions energy: -218.563 where: short stacking energy: -80.733 Base-Backbone interact. energy: -0.923 local terms energy: -93.184489 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -293.154149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.154149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.467795 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.455 local terms energy: -88.901863 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -307.491273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.491273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.756418 (E_RNA) where: Base-Base interactions energy: -226.829 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.297 local terms energy: -80.630241 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -22.099 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: 7 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -252.758109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.758109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.843502 (E_RNA) where: Base-Base interactions energy: -181.922 where: short stacking energy: -69.541 Base-Backbone interact. energy: 3.610 local terms energy: -74.531622 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -208.516763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.516763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.502229 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.353 local terms energy: -70.524997 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -8.751 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -335.138260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.183073 (E_RNA) where: Base-Base interactions energy: -239.371 where: short stacking energy: -95.972 Base-Backbone interact. energy: -0.909 local terms energy: -94.903182 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -316.170838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.170838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.418535 (E_RNA) where: Base-Base interactions energy: -221.043 where: short stacking energy: -84.831 Base-Backbone interact. energy: -0.697 local terms energy: -94.678396 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -313.822607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.822607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.101685 (E_RNA) where: Base-Base interactions energy: -220.141 where: short stacking energy: -92.308 Base-Backbone interact. energy: -1.146 local terms energy: -92.815035 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -311.125942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.125942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.196812 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -86.105 Base-Backbone interact. energy: 0.637 local terms energy: -89.412059 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -22.865 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -288.112802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.112802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.177080 (E_RNA) where: Base-Base interactions energy: -206.337 where: short stacking energy: -86.610 Base-Backbone interact. energy: -0.195 local terms energy: -81.645424 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -309.853920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.853920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.417204 (E_RNA) where: Base-Base interactions energy: -221.538 where: short stacking energy: -89.127 Base-Backbone interact. energy: -0.636 local terms energy: -88.243202 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -232.853243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.853243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.183548 (E_RNA) where: Base-Base interactions energy: -165.506 where: short stacking energy: -62.580 Base-Backbone interact. energy: -0.032 local terms energy: -67.646012 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -202.872986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.872986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.787010 (E_RNA) where: Base-Base interactions energy: -145.916 where: short stacking energy: -56.934 Base-Backbone interact. energy: -0.130 local terms energy: -61.740179 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 4.914 (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: 202 Temperature: 0.900000 Total energy: -327.240160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.240160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.482407 (E_RNA) where: Base-Base interactions energy: -228.568 where: short stacking energy: -90.593 Base-Backbone interact. energy: -0.529 local terms energy: -98.385383 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -323.955466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.955466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.980598 (E_RNA) where: Base-Base interactions energy: -233.717 where: short stacking energy: -90.424 Base-Backbone interact. energy: -1.221 local terms energy: -89.042751 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -324.586359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.586359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.760037 (E_RNA) where: Base-Base interactions energy: -235.278 where: short stacking energy: -89.909 Base-Backbone interact. energy: -1.587 local terms energy: -87.894748 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -23.181 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: 202 Temperature: 1.092857 Total energy: -321.001655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.001655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.168384 (E_RNA) where: Base-Base interactions energy: -226.903 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.681 local terms energy: -93.584737 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -25.590 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: 1 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -297.928855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.928855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.284922 (E_RNA) where: Base-Base interactions energy: -211.816 where: short stacking energy: -83.981 Base-Backbone interact. energy: -1.497 local terms energy: -84.971106 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -280.707661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.707661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.801803 (E_RNA) where: Base-Base interactions energy: -199.644 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.115 local terms energy: -81.043613 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -239.899970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.899970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.782923 (E_RNA) where: Base-Base interactions energy: -159.568 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.315 local terms energy: -80.900378 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -9.240 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -235.583520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.583520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.089707 (E_RNA) where: Base-Base interactions energy: -155.625 where: short stacking energy: -63.312 Base-Backbone interact. energy: 0.163 local terms energy: -80.627540 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -340.595977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.595977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.717409 (E_RNA) where: Base-Base interactions energy: -237.297 where: short stacking energy: -92.614 Base-Backbone interact. energy: 1.741 local terms energy: -105.161759 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -25.019 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: 4 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -325.010789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.010789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.065994 (E_RNA) where: Base-Base interactions energy: -237.245 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.241 local terms energy: -87.580229 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -307.342419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.342419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.649872 (E_RNA) where: Base-Base interactions energy: -230.282 where: short stacking energy: -89.677 Base-Backbone interact. energy: -1.051 local terms energy: -76.317225 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -18.124 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: 2 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -298.677737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.677737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.927900 (E_RNA) where: Base-Base interactions energy: -215.446 where: short stacking energy: -74.681 Base-Backbone interact. energy: -0.658 local terms energy: -82.823610 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -17.705 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: 1 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -302.053229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.053229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.144678 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -78.044 Base-Backbone interact. energy: -0.393 local terms energy: -77.749416 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -9.816 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -18.397 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: 3 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -256.165001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.165001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.180254 (E_RNA) where: Base-Base interactions energy: -180.567 where: short stacking energy: -61.517 Base-Backbone interact. energy: -1.259 local terms energy: -74.354133 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -274.757416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.757416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.284330 (E_RNA) where: Base-Base interactions energy: -188.269 where: short stacking energy: -77.014 Base-Backbone interact. energy: -0.346 local terms energy: -86.669506 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -22.036 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: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -248.764366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.764366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.880517 (E_RNA) where: Base-Base interactions energy: -170.919 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.030 local terms energy: -77.931375 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -329.205920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.205920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.301273 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.388 local terms energy: -93.974824 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -331.872708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.872708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915171 (E_RNA) where: Base-Base interactions energy: -237.842 where: short stacking energy: -98.589 Base-Backbone interact. energy: -0.951 local terms energy: -93.121606 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -313.435019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.435019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.517838 (E_RNA) where: Base-Base interactions energy: -222.482 where: short stacking energy: -86.715 Base-Backbone interact. energy: -0.576 local terms energy: -90.459542 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -23.507 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: 2 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -300.285553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.285553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.328359 (E_RNA) where: Base-Base interactions energy: -217.591 where: short stacking energy: -80.828 Base-Backbone interact. energy: 0.597 local terms energy: -83.334889 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -317.234135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.234135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.393606 (E_RNA) where: Base-Base interactions energy: -223.517 where: short stacking energy: -84.627 Base-Backbone interact. energy: -0.484 local terms energy: -93.391951 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -20.883 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: 3 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -247.242492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.242492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.517293 (E_RNA) where: Base-Base interactions energy: -175.150 where: short stacking energy: -68.673 Base-Backbone interact. energy: 1.238 local terms energy: -73.605046 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -11.020 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: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -279.292999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.292999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.346276 (E_RNA) where: Base-Base interactions energy: -208.951 where: short stacking energy: -78.082 Base-Backbone interact. energy: -0.131 local terms energy: -70.264332 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -4.596 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -250.322554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.322554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539931 (E_RNA) where: Base-Base interactions energy: -169.711 where: short stacking energy: -58.030 Base-Backbone interact. energy: 1.211 local terms energy: -82.040443 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -340.279760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.279760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.656912 (E_RNA) where: Base-Base interactions energy: -244.686 where: short stacking energy: -94.418 Base-Backbone interact. energy: -0.356 local terms energy: -95.614864 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -21.303 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: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -328.107267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.107267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.182255 (E_RNA) where: Base-Base interactions energy: -234.532 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.739 local terms energy: -92.910888 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -23.697 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: 6 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -311.867620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.867620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.967442 (E_RNA) where: Base-Base interactions energy: -219.892 where: short stacking energy: -82.018 Base-Backbone interact. energy: -0.875 local terms energy: -91.200613 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -21.514 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: 205 Temperature: 1.092857 Total energy: -320.722248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.722248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.905019 (E_RNA) where: Base-Base interactions energy: -232.292 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.509 local terms energy: -88.104336 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -23.629 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: 2 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -304.150265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.150265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.304024 (E_RNA) where: Base-Base interactions energy: -220.120 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.721 local terms energy: -83.462944 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -19.982 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: 8 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -277.408752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.408752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.499625 (E_RNA) where: Base-Base interactions energy: -207.312 where: short stacking energy: -77.005 Base-Backbone interact. energy: -1.128 local terms energy: -69.059154 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -259.443561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.443561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.524643 (E_RNA) where: Base-Base interactions energy: -184.497 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.500 local terms energy: -74.527640 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -13.594 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: 205 Temperature: 1.350000 Total energy: -256.130141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.130141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.252462 (E_RNA) where: Base-Base interactions energy: -173.618 where: short stacking energy: -73.022 Base-Backbone interact. energy: -0.692 local terms energy: -81.942332 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -335.150631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.150631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.200100 (E_RNA) where: Base-Base interactions energy: -230.869 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.446 local terms energy: -103.884440 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -30.447 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: 4 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -330.726327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.726327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.757240 (E_RNA) where: Base-Base interactions energy: -238.059 where: short stacking energy: -91.774 Base-Backbone interact. energy: -1.763 local terms energy: -90.935093 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -312.220785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.220785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.662833 (E_RNA) where: Base-Base interactions energy: -215.072 where: short stacking energy: -86.808 Base-Backbone interact. energy: -0.644 local terms energy: -96.947556 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -23.751 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: 1 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -308.011764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.011764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.072956 (E_RNA) where: Base-Base interactions energy: -224.543 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.409 local terms energy: -83.120765 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -18.255 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: 206 Temperature: 1.157143 Total energy: -304.129988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.129988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.220870 (E_RNA) where: Base-Base interactions energy: -228.317 where: short stacking energy: -88.147 Base-Backbone interact. energy: 0.225 local terms energy: -76.128702 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -20.708 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: 8 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -274.429202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.429202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.554711 (E_RNA) where: Base-Base interactions energy: -202.629 where: short stacking energy: -74.162 Base-Backbone interact. energy: -1.116 local terms energy: -70.810634 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -255.833663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.833663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.892868 (E_RNA) where: Base-Base interactions energy: -170.378 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.111 local terms energy: -85.403748 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -219.754881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.754881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.967121 (E_RNA) where: Base-Base interactions energy: -161.616 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.341 local terms energy: -58.009897 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -6.988 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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -335.411178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.411178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.547889 (E_RNA) where: Base-Base interactions energy: -237.702 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.703 local terms energy: -97.142252 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -25.088 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: 4 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -340.091874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.091874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.330024 (E_RNA) where: Base-Base interactions energy: -244.700 where: short stacking energy: -93.517 Base-Backbone interact. energy: -1.040 local terms energy: -94.589972 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -316.046140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.046140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.191733 (E_RNA) where: Base-Base interactions energy: -228.410 where: short stacking energy: -86.761 Base-Backbone interact. energy: 0.403 local terms energy: -88.184334 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -323.381326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.381326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.737283 (E_RNA) where: Base-Base interactions energy: -233.197 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.405 local terms energy: -90.134997 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -287.386844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.386844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.491709 (E_RNA) where: Base-Base interactions energy: -214.657 where: short stacking energy: -80.905 Base-Backbone interact. energy: -0.782 local terms energy: -72.052737 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -255.089617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.089617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.123619 (E_RNA) where: Base-Base interactions energy: -167.907 where: short stacking energy: -62.765 Base-Backbone interact. energy: -0.385 local terms energy: -86.832000 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -14.905 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: 8 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -291.365069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.469728 (E_RNA) where: Base-Base interactions energy: -215.109 where: short stacking energy: -81.569 Base-Backbone interact. energy: -0.220 local terms energy: -76.140561 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -19.153 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: 207 Temperature: 1.350000 Total energy: -224.547116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.547116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.766124 (E_RNA) where: Base-Base interactions energy: -154.725 where: short stacking energy: -51.782 Base-Backbone interact. energy: -1.656 local terms energy: -68.385775 where: bonds (distance) C4'-P energy: -8.776 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -8.901 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: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -337.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.118833 (E_RNA) where: Base-Base interactions energy: -238.667 where: short stacking energy: -89.161 Base-Backbone interact. energy: -1.399 local terms energy: -97.052677 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -327.966063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.966063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.978428 (E_RNA) where: Base-Base interactions energy: -229.846 where: short stacking energy: -94.730 Base-Backbone interact. energy: -1.018 local terms energy: -97.114009 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -27.193 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: 2 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -337.080239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.080239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.135054 (E_RNA) where: Base-Base interactions energy: -243.998 where: short stacking energy: -94.718 Base-Backbone interact. energy: 0.265 local terms energy: -93.402023 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -22.631 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: 208 Temperature: 1.092857 Total energy: -309.955934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.955934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.017307 (E_RNA) where: Base-Base interactions energy: -218.216 where: short stacking energy: -83.963 Base-Backbone interact. energy: 1.587 local terms energy: -93.388836 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -298.362429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.362429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.504720 (E_RNA) where: Base-Base interactions energy: -211.903 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.374 local terms energy: -86.227225 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -22.332 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: 7 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -239.251148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.251148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.567770 (E_RNA) where: Base-Base interactions energy: -173.524 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.083 local terms energy: -65.960779 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -282.248732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.248732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.607316 (E_RNA) where: Base-Base interactions energy: -199.955 where: short stacking energy: -76.807 Base-Backbone interact. energy: -0.433 local terms energy: -82.218877 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -249.313845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.313845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.424135 (E_RNA) where: Base-Base interactions energy: -180.722 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.128 local terms energy: -68.573903 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: 0.873 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -336.083832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.280258 (E_RNA) where: Base-Base interactions energy: -242.695 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.690 local terms energy: -92.895337 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -22.964 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: 209 Temperature: 0.964286 Total energy: -321.271901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.271901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.473785 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -89.657 Base-Backbone interact. energy: -0.529 local terms energy: -90.362843 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -22.638 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: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -310.914540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.914540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.037175 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -87.377 Base-Backbone interact. energy: -1.436 local terms energy: -87.387692 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -318.860518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.860518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.908705 (E_RNA) where: Base-Base interactions energy: -230.452 where: short stacking energy: -82.734 Base-Backbone interact. energy: -0.372 local terms energy: -88.084620 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -297.504253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.504253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.596868 (E_RNA) where: Base-Base interactions energy: -204.966 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.230 local terms energy: -92.400171 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -25.645 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: 8 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -269.582451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.582451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.905415 (E_RNA) where: Base-Base interactions energy: -186.230 where: short stacking energy: -70.199 Base-Backbone interact. energy: -0.648 local terms energy: -83.027241 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -14.823 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: 209 Temperature: 1.285714 Total energy: -259.590214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.590214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.794973 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -79.820 Base-Backbone interact. energy: 0.166 local terms energy: -68.118721 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -251.431134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.431134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.699227 (E_RNA) where: Base-Base interactions energy: -171.307 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.553 local terms energy: -79.839008 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -13.500 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -329.639719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.639719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.933395 (E_RNA) where: Base-Base interactions energy: -231.094 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.226 local terms energy: -98.613305 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -341.970673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.970673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.978468 (E_RNA) where: Base-Base interactions energy: -244.093 where: short stacking energy: -97.317 Base-Backbone interact. energy: -1.176 local terms energy: -96.709827 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -21.922 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: 210 Temperature: 1.028571 Total energy: -304.553505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.553505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.652660 (E_RNA) where: Base-Base interactions energy: -224.792 where: short stacking energy: -82.841 Base-Backbone interact. energy: -0.945 local terms energy: -78.915148 where: bonds (distance) C4'-P energy: -8.442 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -303.244799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.244799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.541970 (E_RNA) where: Base-Base interactions energy: -209.655 where: short stacking energy: -81.918 Base-Backbone interact. energy: -0.556 local terms energy: -93.330806 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -19.820 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -294.625783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.625783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.819831 (E_RNA) where: Base-Base interactions energy: -215.370 where: short stacking energy: -77.502 Base-Backbone interact. energy: -1.123 local terms energy: -78.326783 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -276.287261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.287261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.521346 (E_RNA) where: Base-Base interactions energy: -200.298 where: short stacking energy: -77.848 Base-Backbone interact. energy: 0.336 local terms energy: -76.559307 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -261.170118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.170118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.329893 (E_RNA) where: Base-Base interactions energy: -186.910 where: short stacking energy: -72.768 Base-Backbone interact. energy: 1.317 local terms energy: -75.736312 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -15.392 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: 210 Temperature: 1.350000 Total energy: -245.590895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.590895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.199015 (E_RNA) where: Base-Base interactions energy: -172.773 where: short stacking energy: -66.781 Base-Backbone interact. energy: 0.419 local terms energy: -73.845640 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -336.966992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.966992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.084848 (E_RNA) where: Base-Base interactions energy: -237.416 where: short stacking energy: -88.544 Base-Backbone interact. energy: -1.156 local terms energy: -98.513298 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -330.757673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.757673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.778906 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -96.723 Base-Backbone interact. energy: 1.032 local terms energy: -93.705085 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -305.094231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.094231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.190159 (E_RNA) where: Base-Base interactions energy: -212.718 where: short stacking energy: -86.449 Base-Backbone interact. energy: 0.356 local terms energy: -92.828345 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -302.534393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.534393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.763747 (E_RNA) where: Base-Base interactions energy: -229.417 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.308 local terms energy: -73.038702 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -18.740 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: 8 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -301.554207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.554207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.700431 (E_RNA) where: Base-Base interactions energy: -226.514 where: short stacking energy: -86.534 Base-Backbone interact. energy: -0.408 local terms energy: -74.778304 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -244.596072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.596072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.714322 (E_RNA) where: Base-Base interactions energy: -172.873 where: short stacking energy: -71.028 Base-Backbone interact. energy: 3.467 local terms energy: -75.308038 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -17.383 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -262.383066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.383066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.776439 (E_RNA) where: Base-Base interactions energy: -192.885 where: short stacking energy: -71.629 Base-Backbone interact. energy: -0.426 local terms energy: -69.465843 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -250.964872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.964872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.964872 (E_RNA) where: Base-Base interactions energy: -181.402 where: short stacking energy: -64.258 Base-Backbone interact. energy: 0.742 local terms energy: -70.304362 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -344.394143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.394143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.500652 (E_RNA) where: Base-Base interactions energy: -245.181 where: short stacking energy: -101.981 Base-Backbone interact. energy: 0.187 local terms energy: -99.506951 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -24.778 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: 5 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -333.279682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.279682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.405331 (E_RNA) where: Base-Base interactions energy: -240.804 where: short stacking energy: -89.958 Base-Backbone interact. energy: -0.697 local terms energy: -91.904281 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -21.979 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: 2 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -318.417195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.417195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.456766 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -88.865 Base-Backbone interact. energy: -0.215 local terms energy: -91.879890 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -321.263548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.263548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.282310 (E_RNA) where: Base-Base interactions energy: -229.334 where: short stacking energy: -88.749 Base-Backbone interact. energy: -0.394 local terms energy: -91.554018 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -22.251 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: 8 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -303.009120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.009120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.105601 (E_RNA) where: Base-Base interactions energy: -215.753 where: short stacking energy: -84.928 Base-Backbone interact. energy: -1.270 local terms energy: -86.081725 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -21.039 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: 7 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -261.145702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.145702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.203130 (E_RNA) where: Base-Base interactions energy: -181.493 where: short stacking energy: -72.598 Base-Backbone interact. energy: 0.385 local terms energy: -80.095240 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -272.991571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.991571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.146455 (E_RNA) where: Base-Base interactions energy: -196.261 where: short stacking energy: -72.232 Base-Backbone interact. energy: 0.236 local terms energy: -77.121756 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -275.575093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.575093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.661792 (E_RNA) where: Base-Base interactions energy: -198.677 where: short stacking energy: -72.938 Base-Backbone interact. energy: 2.276 local terms energy: -79.261093 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -337.864247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.864247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.023114 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.031 local terms energy: -98.626731 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -23.546 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: 2 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -336.888734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.888734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.040866 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -92.065 Base-Backbone interact. energy: 0.034 local terms energy: -95.522272 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -20.666 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: 5 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -329.194182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.194182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.343887 (E_RNA) where: Base-Base interactions energy: -227.305 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.687 local terms energy: -101.352120 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -309.566790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.566790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.667615 (E_RNA) where: Base-Base interactions energy: -224.532 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.515 local terms energy: -84.619838 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -297.281183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.281183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.356009 (E_RNA) where: Base-Base interactions energy: -216.863 where: short stacking energy: -86.906 Base-Backbone interact. energy: -0.569 local terms energy: -79.924040 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -266.553911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.553911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.641980 (E_RNA) where: Base-Base interactions energy: -183.212 where: short stacking energy: -78.691 Base-Backbone interact. energy: -0.502 local terms energy: -83.928427 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -244.854278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.854278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.015327 (E_RNA) where: Base-Base interactions energy: -180.031 where: short stacking energy: -66.453 Base-Backbone interact. energy: 0.317 local terms energy: -65.301684 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -8.441 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -253.230482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.230482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.264143 (E_RNA) where: Base-Base interactions energy: -175.695 where: short stacking energy: -65.179 Base-Backbone interact. energy: -1.524 local terms energy: -76.044999 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -14.626 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: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -335.506107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.506107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.532304 (E_RNA) where: Base-Base interactions energy: -249.946 where: short stacking energy: -92.647 Base-Backbone interact. energy: -0.389 local terms energy: -85.197103 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -321.832839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.832839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.017549 (E_RNA) where: Base-Base interactions energy: -229.902 where: short stacking energy: -87.601 Base-Backbone interact. energy: -0.237 local terms energy: -91.878745 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -320.336496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.336496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.339943 (E_RNA) where: Base-Base interactions energy: -229.523 where: short stacking energy: -87.682 Base-Backbone interact. energy: 1.483 local terms energy: -92.300002 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -25.360 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: 1 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -299.811614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.811614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.907579 (E_RNA) where: Base-Base interactions energy: -216.446 where: short stacking energy: -82.297 Base-Backbone interact. energy: -0.882 local terms energy: -82.579738 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -23.980 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: 214 Temperature: 1.157143 Total energy: -272.378408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.378408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.468845 (E_RNA) where: Base-Base interactions energy: -197.710 where: short stacking energy: -68.451 Base-Backbone interact. energy: -0.035 local terms energy: -74.724007 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -13.047 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: 8 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -285.794040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.794040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.851352 (E_RNA) where: Base-Base interactions energy: -212.827 where: short stacking energy: -76.359 Base-Backbone interact. energy: -0.269 local terms energy: -72.755839 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -263.033128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.033128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.292460 (E_RNA) where: Base-Base interactions energy: -190.149 where: short stacking energy: -74.794 Base-Backbone interact. energy: -0.429 local terms energy: -72.714739 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -13.598 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -258.300266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.300266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.501908 (E_RNA) where: Base-Base interactions energy: -186.053 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.171 local terms energy: -72.277659 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -333.673894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.673894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.713374 (E_RNA) where: Base-Base interactions energy: -236.397 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.690 local terms energy: -96.626531 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -327.981242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.981242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.036539 (E_RNA) where: Base-Base interactions energy: -231.030 where: short stacking energy: -90.375 Base-Backbone interact. energy: -0.824 local terms energy: -96.181765 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -24.860 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: 215 Temperature: 1.028571 Total energy: -326.142408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.413528 (E_RNA) where: Base-Base interactions energy: -236.977 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.645 local terms energy: -88.791669 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -268.309452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.309452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.716705 (E_RNA) where: Base-Base interactions energy: -197.040 where: short stacking energy: -76.562 Base-Backbone interact. energy: 1.139 local terms energy: -72.816225 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -297.985918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.985918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.130793 (E_RNA) where: Base-Base interactions energy: -220.300 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.398 local terms energy: -77.432784 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -22.745 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: 6 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -285.704833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.704833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.872357 (E_RNA) where: Base-Base interactions energy: -199.416 where: short stacking energy: -77.325 Base-Backbone interact. energy: -0.372 local terms energy: -86.084486 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -291.330099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.330099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.400322 (E_RNA) where: Base-Base interactions energy: -212.204 where: short stacking energy: -78.717 Base-Backbone interact. energy: -0.329 local terms energy: -78.866770 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -254.027976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.027976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.207437 (E_RNA) where: Base-Base interactions energy: -178.734 where: short stacking energy: -70.615 Base-Backbone interact. energy: 0.766 local terms energy: -76.239344 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -332.794667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.794667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.935119 (E_RNA) where: Base-Base interactions energy: -237.180 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.337 local terms energy: -95.417568 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -324.498472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.498472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.506853 (E_RNA) where: Base-Base interactions energy: -228.878 where: short stacking energy: -82.479 Base-Backbone interact. energy: -1.499 local terms energy: -94.130413 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -20.276 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: 4 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -330.429278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.429278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.760731 (E_RNA) where: Base-Base interactions energy: -239.275 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.553 local terms energy: -90.932712 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -24.034 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: 3 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -267.475744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.475744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.577350 (E_RNA) where: Base-Base interactions energy: -200.160 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.164 local terms energy: -67.253249 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -282.169165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.169165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.338635 (E_RNA) where: Base-Base interactions energy: -202.903 where: short stacking energy: -84.248 Base-Backbone interact. energy: 0.328 local terms energy: -79.764157 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -22.185 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: 1 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -286.347842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.347842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.729885 (E_RNA) where: Base-Base interactions energy: -198.895 where: short stacking energy: -73.997 Base-Backbone interact. energy: -1.384 local terms energy: -86.449953 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -20.095 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: 8 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -292.133840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.133840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.333794 (E_RNA) where: Base-Base interactions energy: -210.412 where: short stacking energy: -81.297 Base-Backbone interact. energy: -0.471 local terms energy: -81.450644 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -258.359250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.359250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.524809 (E_RNA) where: Base-Base interactions energy: -194.480 where: short stacking energy: -69.188 Base-Backbone interact. energy: 3.353 local terms energy: -67.397736 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -332.810229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.810229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.841944 (E_RNA) where: Base-Base interactions energy: -235.737 where: short stacking energy: -90.489 Base-Backbone interact. energy: -0.603 local terms energy: -96.501476 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -334.276731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.276731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.284199 (E_RNA) where: Base-Base interactions energy: -241.178 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.639 local terms energy: -92.467172 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -23.154 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: 2 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -315.926612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.926612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.487519 (E_RNA) where: Base-Base interactions energy: -228.503 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.702 local terms energy: -87.282843 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -21.219 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -295.894084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.894084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.014555 (E_RNA) where: Base-Base interactions energy: -213.149 where: short stacking energy: -78.016 Base-Backbone interact. energy: -0.342 local terms energy: -82.523590 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -294.951462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.951462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.073053 (E_RNA) where: Base-Base interactions energy: -205.840 where: short stacking energy: -82.338 Base-Backbone interact. energy: 0.090 local terms energy: -89.322940 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -22.145 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: 8 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -282.112630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.112630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.219490 (E_RNA) where: Base-Base interactions energy: -199.604 where: short stacking energy: -74.410 Base-Backbone interact. energy: -0.360 local terms energy: -82.255961 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -246.046036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.046036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.342575 (E_RNA) where: Base-Base interactions energy: -178.837 where: short stacking energy: -68.586 Base-Backbone interact. energy: -0.966 local terms energy: -66.539819 where: bonds (distance) C4'-P energy: -5.076 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -14.032 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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -262.088406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.088406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.124615 (E_RNA) where: Base-Base interactions energy: -194.716 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.809 local terms energy: -66.599095 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -332.809945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.809945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.976447 (E_RNA) where: Base-Base interactions energy: -233.961 where: short stacking energy: -97.868 Base-Backbone interact. energy: 1.048 local terms energy: -100.064052 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -26.680 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: 4 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -320.910432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.910432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.040576 (E_RNA) where: Base-Base interactions energy: -230.747 where: short stacking energy: -81.805 Base-Backbone interact. energy: 0.189 local terms energy: -90.483087 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -20.837 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: 218 Temperature: 1.028571 Total energy: -296.456877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.456877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.514967 (E_RNA) where: Base-Base interactions energy: -211.502 where: short stacking energy: -80.746 Base-Backbone interact. energy: -1.797 local terms energy: -83.216170 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -306.234695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.234695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.595115 (E_RNA) where: Base-Base interactions energy: -221.038 where: short stacking energy: -91.816 Base-Backbone interact. energy: -1.668 local terms energy: -83.888456 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -19.514 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: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -290.684015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.684015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.760435 (E_RNA) where: Base-Base interactions energy: -212.104 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.574 local terms energy: -78.082382 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -18.950 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: 3 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -269.840698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.840698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.228967 (E_RNA) where: Base-Base interactions energy: -198.014 where: short stacking energy: -76.688 Base-Backbone interact. energy: -0.147 local terms energy: -72.068029 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -12.409 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: 7 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -252.360062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.360062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.474239 (E_RNA) where: Base-Base interactions energy: -178.716 where: short stacking energy: -70.040 Base-Backbone interact. energy: 0.253 local terms energy: -74.011213 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -256.042498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.042498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.463560 (E_RNA) where: Base-Base interactions energy: -179.369 where: short stacking energy: -62.990 Base-Backbone interact. energy: 2.635 local terms energy: -79.729556 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -330.047704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.047704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.141885 (E_RNA) where: Base-Base interactions energy: -237.842 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.772 local terms energy: -91.527478 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -321.940298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.940298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.092027 (E_RNA) where: Base-Base interactions energy: -232.263 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.189 local terms energy: -89.640598 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -22.023 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: 6 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -297.881587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.881587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.940922 (E_RNA) where: Base-Base interactions energy: -210.478 where: short stacking energy: -86.888 Base-Backbone interact. energy: -0.869 local terms energy: -86.593992 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -314.219651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.219651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.251945 (E_RNA) where: Base-Base interactions energy: -220.006 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.508 local terms energy: -93.737677 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -303.738632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.738632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.844574 (E_RNA) where: Base-Base interactions energy: -215.112 where: short stacking energy: -83.350 Base-Backbone interact. energy: -1.401 local terms energy: -87.331586 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -263.261438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.261438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.897520 (E_RNA) where: Base-Base interactions energy: -183.807 where: short stacking energy: -74.067 Base-Backbone interact. energy: -0.613 local terms energy: -79.477445 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -268.215646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.215646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.360540 (E_RNA) where: Base-Base interactions energy: -197.617 where: short stacking energy: -76.843 Base-Backbone interact. energy: -0.142 local terms energy: -70.600963 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -256.596634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.596634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.999543 (E_RNA) where: Base-Base interactions energy: -187.820 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.308 local terms energy: -68.871444 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -344.348012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.348012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.536462 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -103.381 Base-Backbone interact. energy: 0.551 local terms energy: -106.877725 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -27.340 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: 220 Temperature: 0.964286 Total energy: -324.903786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.903786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.042395 (E_RNA) where: Base-Base interactions energy: -241.587 where: short stacking energy: -94.668 Base-Backbone interact. energy: 0.045 local terms energy: -83.500880 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -20.404 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: 2 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -320.611705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.611705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.612013 (E_RNA) where: Base-Base interactions energy: -224.982 where: short stacking energy: -87.327 Base-Backbone interact. energy: -0.705 local terms energy: -94.924775 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 1.092857 Total energy: -313.019679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.019679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.025885 (E_RNA) where: Base-Base interactions energy: -217.969 where: short stacking energy: -95.810 Base-Backbone interact. energy: -0.064 local terms energy: -94.992949 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -21.668 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: 8 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -303.264138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.264138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.265259 (E_RNA) where: Base-Base interactions energy: -216.315 where: short stacking energy: -82.020 Base-Backbone interact. energy: 1.142 local terms energy: -88.091486 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -21.445 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -255.984675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.984675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.136534 (E_RNA) where: Base-Base interactions energy: -190.747 where: short stacking energy: -80.258 Base-Backbone interact. energy: 5.490 local terms energy: -70.879415 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -276.149359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.149359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.202402 (E_RNA) where: Base-Base interactions energy: -202.448 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.505 local terms energy: -73.249770 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -246.815610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.815610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.046120 (E_RNA) where: Base-Base interactions energy: -181.603 where: short stacking energy: -65.515 Base-Backbone interact. energy: 2.560 local terms energy: -68.002880 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -11.436 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: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -340.006860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.006860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.010793 (E_RNA) where: Base-Base interactions energy: -245.811 where: short stacking energy: -95.966 Base-Backbone interact. energy: -0.914 local terms energy: -93.285019 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -334.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.288885 (E_RNA) where: Base-Base interactions energy: -246.797 where: short stacking energy: -94.922 Base-Backbone interact. energy: -0.100 local terms energy: -87.391417 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -305.239680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.239680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.300544 (E_RNA) where: Base-Base interactions energy: -220.447 where: short stacking energy: -73.984 Base-Backbone interact. energy: -0.836 local terms energy: -84.017920 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -17.413 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: 8 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -311.303824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.303824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.609397 (E_RNA) where: Base-Base interactions energy: -222.774 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.756 local terms energy: -88.079608 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -293.046825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.046825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.064708 (E_RNA) where: Base-Base interactions energy: -207.920 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.181 local terms energy: -84.963545 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -19.933 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: 1 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -288.849232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.849232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.968488 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -74.983 Base-Backbone interact. energy: -1.000 local terms energy: -84.667668 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -17.624 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: 3 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -257.947058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.947058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.030947 (E_RNA) where: Base-Base interactions energy: -174.561 where: short stacking energy: -65.679 Base-Backbone interact. energy: 0.435 local terms energy: -83.904182 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -243.010120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.010120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.620009 (E_RNA) where: Base-Base interactions energy: -187.373 where: short stacking energy: -75.702 Base-Backbone interact. energy: 0.051 local terms energy: -56.297506 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -9.574 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -333.057785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.057785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.232653 (E_RNA) where: Base-Base interactions energy: -234.005 where: short stacking energy: -85.645 Base-Backbone interact. energy: -0.472 local terms energy: -98.755792 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -345.319659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.319659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.401268 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -95.977 Base-Backbone interact. energy: -0.020 local terms energy: -91.969325 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -316.070967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.070967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.331218 (E_RNA) where: Base-Base interactions energy: -232.525 where: short stacking energy: -93.276 Base-Backbone interact. energy: 0.427 local terms energy: -84.233127 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -295.641605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.641605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.875502 (E_RNA) where: Base-Base interactions energy: -213.869 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.597 local terms energy: -81.410299 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -18.676 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: 1 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -296.325437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.325437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.497841 (E_RNA) where: Base-Base interactions energy: -222.367 where: short stacking energy: -86.545 Base-Backbone interact. energy: -0.375 local terms energy: -73.756051 where: bonds (distance) C4'-P energy: -10.094 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -283.023071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.023071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.143224 (E_RNA) where: Base-Base interactions energy: -212.353 where: short stacking energy: -77.011 Base-Backbone interact. energy: -0.454 local terms energy: -70.335786 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -16.573 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: 3 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -265.045455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.045455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.118924 (E_RNA) where: Base-Base interactions energy: -182.284 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.131 local terms energy: -82.703303 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -245.630308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.630308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.713496 (E_RNA) where: Base-Base interactions energy: -176.159 where: short stacking energy: -70.835 Base-Backbone interact. energy: -0.222 local terms energy: -69.333078 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -345.861015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.861015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.911126 (E_RNA) where: Base-Base interactions energy: -251.286 where: short stacking energy: -92.010 Base-Backbone interact. energy: 0.240 local terms energy: -94.865596 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -23.394 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: 223 Temperature: 0.964286 Total energy: -332.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.144862 (E_RNA) where: Base-Base interactions energy: -238.284 where: short stacking energy: -97.772 Base-Backbone interact. energy: -0.538 local terms energy: -94.323302 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -324.020114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.020114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.085046 (E_RNA) where: Base-Base interactions energy: -231.178 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.520 local terms energy: -92.387353 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -297.436760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.436760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.492771 (E_RNA) where: Base-Base interactions energy: -220.603 where: short stacking energy: -78.782 Base-Backbone interact. energy: -0.309 local terms energy: -76.580505 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -19.305 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: 1 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -293.188431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.188431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.480707 (E_RNA) where: Base-Base interactions energy: -212.562 where: short stacking energy: -84.552 Base-Backbone interact. energy: 1.492 local terms energy: -82.411216 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -254.562759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.562759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.825875 (E_RNA) where: Base-Base interactions energy: -179.100 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.220 local terms energy: -75.505270 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -11.740 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: 223 Temperature: 1.285714 Total energy: -276.763079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.763079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.446763 (E_RNA) where: Base-Base interactions energy: -205.032 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.410 local terms energy: -72.004604 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -233.610882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.610882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.784284 (E_RNA) where: Base-Base interactions energy: -170.115 where: short stacking energy: -62.961 Base-Backbone interact. energy: 1.805 local terms energy: -65.474069 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -340.881956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.881956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.939765 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -99.072 Base-Backbone interact. energy: 2.590 local terms energy: -92.311130 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -337.032517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.032517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.150815 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.531 local terms energy: -93.627848 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -24.804 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: 224 Temperature: 1.028571 Total energy: -322.157139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.157139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.184636 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -91.313 Base-Backbone interact. energy: -1.517 local terms energy: -92.070753 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -22.490 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: 2 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -299.204143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.204143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.283827 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -75.898 Base-Backbone interact. energy: -0.853 local terms energy: -87.886575 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -18.140 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: 1 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -297.396404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.396404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.622132 (E_RNA) where: Base-Base interactions energy: -209.807 where: short stacking energy: -83.201 Base-Backbone interact. energy: -0.348 local terms energy: -87.466772 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -270.574016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.574016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.667424 (E_RNA) where: Base-Base interactions energy: -185.357 where: short stacking energy: -72.197 Base-Backbone interact. energy: -0.568 local terms energy: -84.742046 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -270.681556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.681556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.320709 (E_RNA) where: Base-Base interactions energy: -190.060 where: short stacking energy: -77.290 Base-Backbone interact. energy: 0.517 local terms energy: -81.778059 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -16.562 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -237.178488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.178488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.652892 (E_RNA) where: Base-Base interactions energy: -173.653 where: short stacking energy: -61.302 Base-Backbone interact. energy: 2.193 local terms energy: -67.192886 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -351.151571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.151571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.287346 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -96.705 Base-Backbone interact. energy: 0.043 local terms energy: -96.977326 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -320.717619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.717619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.776739 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -94.579 Base-Backbone interact. energy: 0.069 local terms energy: -88.860345 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -323.910810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.910810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.953532 (E_RNA) where: Base-Base interactions energy: -238.404 where: short stacking energy: -89.282 Base-Backbone interact. energy: 0.487 local terms energy: -86.036008 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -22.350 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: 2 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -311.608000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.608000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.004970 (E_RNA) where: Base-Base interactions energy: -226.442 where: short stacking energy: -87.159 Base-Backbone interact. energy: 0.866 local terms energy: -86.428978 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -23.046 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: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -290.613920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.613920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.688784 (E_RNA) where: Base-Base interactions energy: -207.047 where: short stacking energy: -77.898 Base-Backbone interact. energy: -1.275 local terms energy: -82.366948 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -274.510184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.510184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.571104 (E_RNA) where: Base-Base interactions energy: -198.229 where: short stacking energy: -76.348 Base-Backbone interact. energy: 0.599 local terms energy: -76.941172 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -249.480018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.480018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.599749 (E_RNA) where: Base-Base interactions energy: -179.149 where: short stacking energy: -60.921 Base-Backbone interact. energy: 0.203 local terms energy: -70.653077 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -14.535 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: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -231.418016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.418016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.285425 (E_RNA) where: Base-Base interactions energy: -160.276 where: short stacking energy: -61.211 Base-Backbone interact. energy: -0.062 local terms energy: -71.947088 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -335.067731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.067731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.264722 (E_RNA) where: Base-Base interactions energy: -239.680 where: short stacking energy: -93.816 Base-Backbone interact. energy: -0.249 local terms energy: -95.335093 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -323.386460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.386460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.488065 (E_RNA) where: Base-Base interactions energy: -226.973 where: short stacking energy: -88.411 Base-Backbone interact. energy: -1.028 local terms energy: -95.487076 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -20.037 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: 5 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -316.683810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.683810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.783552 (E_RNA) where: Base-Base interactions energy: -234.215 where: short stacking energy: -85.266 Base-Backbone interact. energy: 1.828 local terms energy: -84.396546 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -21.418 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: 2 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -305.937625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.937625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.146800 (E_RNA) where: Base-Base interactions energy: -214.166 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.227 local terms energy: -91.754468 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -300.290946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.290946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.323910 (E_RNA) where: Base-Base interactions energy: -221.813 where: short stacking energy: -93.707 Base-Backbone interact. energy: -0.192 local terms energy: -78.319011 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -281.428798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.428798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.555408 (E_RNA) where: Base-Base interactions energy: -201.147 where: short stacking energy: -75.374 Base-Backbone interact. energy: -0.678 local terms energy: -79.730203 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -18.838 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: 226 Temperature: 1.285714 Total energy: -239.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.797184 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -71.444 Base-Backbone interact. energy: -0.193 local terms energy: -73.646000 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -248.602517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.602517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.766344 (E_RNA) where: Base-Base interactions energy: -169.540 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.670 local terms energy: -78.556601 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -346.213753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.213753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.314724 (E_RNA) where: Base-Base interactions energy: -254.214 where: short stacking energy: -100.089 Base-Backbone interact. energy: -0.352 local terms energy: -91.748872 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -23.664 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: 8 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -331.318452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.318452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.369150 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -95.821 Base-Backbone interact. energy: -0.263 local terms energy: -92.530515 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -19.928 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: 5 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -326.804051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.804051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.920500 (E_RNA) where: Base-Base interactions energy: -235.665 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.915 local terms energy: -90.340391 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -21.118 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: 6 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -313.700444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.700444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.745625 (E_RNA) where: Base-Base interactions energy: -228.215 where: short stacking energy: -89.842 Base-Backbone interact. energy: 1.021 local terms energy: -86.551924 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -23.281 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: 2 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -296.854983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.854983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.884248 (E_RNA) where: Base-Base interactions energy: -209.474 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.496 local terms energy: -86.914334 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -25.401 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -286.714097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.714097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.936910 (E_RNA) where: Base-Base interactions energy: -198.207 where: short stacking energy: -75.534 Base-Backbone interact. energy: -0.519 local terms energy: -88.211337 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -243.829239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.829239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.897090 (E_RNA) where: Base-Base interactions energy: -173.177 where: short stacking energy: -65.030 Base-Backbone interact. energy: -1.041 local terms energy: -69.679157 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -12.329 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -236.438862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.438862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.305521 (E_RNA) where: Base-Base interactions energy: -167.805 where: short stacking energy: -72.781 Base-Backbone interact. energy: -0.768 local terms energy: -68.732369 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -339.079421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.079421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.249584 (E_RNA) where: Base-Base interactions energy: -246.637 where: short stacking energy: -98.249 Base-Backbone interact. energy: -0.306 local terms energy: -92.306160 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -315.408244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.408244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.448328 (E_RNA) where: Base-Base interactions energy: -221.397 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.071 local terms energy: -93.980161 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -318.305929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.305929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.498055 (E_RNA) where: Base-Base interactions energy: -222.084 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.434 local terms energy: -95.980121 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -26.926 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: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -322.662123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.662123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.751094 (E_RNA) where: Base-Base interactions energy: -234.303 where: short stacking energy: -92.330 Base-Backbone interact. energy: -1.176 local terms energy: -87.271381 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -23.462 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: 2 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -307.984451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.984451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.329377 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -80.966 Base-Backbone interact. energy: -0.393 local terms energy: -90.343062 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -301.800484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.800484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.075660 (E_RNA) where: Base-Base interactions energy: -200.172 where: short stacking energy: -85.670 Base-Backbone interact. energy: -0.602 local terms energy: -101.301617 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -26.760 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -230.725036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.725036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.282181 (E_RNA) where: Base-Base interactions energy: -166.608 where: short stacking energy: -76.071 Base-Backbone interact. energy: -1.458 local terms energy: -66.215982 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -238.094308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.094308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.618591 (E_RNA) where: Base-Base interactions energy: -168.237 where: short stacking energy: -61.649 Base-Backbone interact. energy: 0.766 local terms energy: -71.147591 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -17.371 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: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -348.044034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.044034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.092136 (E_RNA) where: Base-Base interactions energy: -255.867 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.319 local terms energy: -91.906353 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -23.400 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: 6 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -319.711251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.711251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.061157 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -81.584 Base-Backbone interact. energy: -1.151 local terms energy: -90.257823 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -20.646 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: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -318.184428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.184428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.238219 (E_RNA) where: Base-Base interactions energy: -227.339 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.447 local terms energy: -90.452033 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -17.752 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: 229 Temperature: 1.092857 Total energy: -320.151336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.151336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.236753 (E_RNA) where: Base-Base interactions energy: -231.923 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.291 local terms energy: -88.022862 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -21.120 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: 229 Temperature: 1.157143 Total energy: -294.395191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.395191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.672617 (E_RNA) where: Base-Base interactions energy: -217.831 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.449 local terms energy: -76.392658 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -307.284040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.284040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.566601 (E_RNA) where: Base-Base interactions energy: -215.575 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.362 local terms energy: -91.629827 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -247.563880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.563880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.086341 (E_RNA) where: Base-Base interactions energy: -179.100 where: short stacking energy: -67.914 Base-Backbone interact. energy: 4.461 local terms energy: -73.447761 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -248.724387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.724387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.090736 (E_RNA) where: Base-Base interactions energy: -181.655 where: short stacking energy: -70.024 Base-Backbone interact. energy: -0.385 local terms energy: -67.050773 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -4.389 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -16.363 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -322.208916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.208916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.216819 (E_RNA) where: Base-Base interactions energy: -229.399 where: short stacking energy: -79.158 Base-Backbone interact. energy: -1.316 local terms energy: -91.502008 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -332.216902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.216902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.479772 (E_RNA) where: Base-Base interactions energy: -238.162 where: short stacking energy: -100.234 Base-Backbone interact. energy: -0.303 local terms energy: -94.014386 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -322.619716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.619716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.894395 (E_RNA) where: Base-Base interactions energy: -234.005 where: short stacking energy: -92.889 Base-Backbone interact. energy: -0.825 local terms energy: -88.065021 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -309.451000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.451000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.511357 (E_RNA) where: Base-Base interactions energy: -226.240 where: short stacking energy: -89.309 Base-Backbone interact. energy: -0.384 local terms energy: -82.887290 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -21.722 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: 1 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -292.061709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.061709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.167780 (E_RNA) where: Base-Base interactions energy: -203.712 where: short stacking energy: -78.565 Base-Backbone interact. energy: -0.498 local terms energy: -87.957912 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -297.535829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.535829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.835985 (E_RNA) where: Base-Base interactions energy: -219.786 where: short stacking energy: -82.229 Base-Backbone interact. energy: -0.475 local terms energy: -77.575314 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -233.520537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.520537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.982311 (E_RNA) where: Base-Base interactions energy: -155.729 where: short stacking energy: -56.856 Base-Backbone interact. energy: -0.184 local terms energy: -78.069102 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -249.251449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.251449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.400016 (E_RNA) where: Base-Base interactions energy: -179.608 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.406 local terms energy: -69.385454 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -331.237680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.237680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.290673 (E_RNA) where: Base-Base interactions energy: -229.300 where: short stacking energy: -89.149 Base-Backbone interact. energy: -0.798 local terms energy: -101.192224 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -338.570502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.570502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.582540 (E_RNA) where: Base-Base interactions energy: -244.409 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.342 local terms energy: -93.831548 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -20.739 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: 231 Temperature: 1.028571 Total energy: -324.187971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.187971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.291857 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.408 local terms energy: -91.732472 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -22.687 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: 231 Temperature: 1.092857 Total energy: -322.943872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.943872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.119204 (E_RNA) where: Base-Base interactions energy: -230.099 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.343 local terms energy: -92.677398 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -23.757 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: 1 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -273.808884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.808884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.936571 (E_RNA) where: Base-Base interactions energy: -201.207 where: short stacking energy: -71.852 Base-Backbone interact. energy: -1.266 local terms energy: -71.464250 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -296.952719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.952719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.124665 (E_RNA) where: Base-Base interactions energy: -209.950 where: short stacking energy: -77.622 Base-Backbone interact. energy: -0.449 local terms energy: -86.725809 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -20.823 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: 7 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -244.842157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.842157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.383544 (E_RNA) where: Base-Base interactions energy: -171.596 where: short stacking energy: -71.742 Base-Backbone interact. energy: 3.522 local terms energy: -77.308860 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -239.511569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.511569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.041419 (E_RNA) where: Base-Base interactions energy: -172.917 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.506 local terms energy: -66.619152 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -324.804358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.804358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.892194 (E_RNA) where: Base-Base interactions energy: -237.834 where: short stacking energy: -94.962 Base-Backbone interact. energy: -0.561 local terms energy: -86.497610 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -340.293131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.293131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.346364 (E_RNA) where: Base-Base interactions energy: -236.862 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.058 local terms energy: -103.426553 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -319.241353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.241353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.531260 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -87.940 Base-Backbone interact. energy: -0.405 local terms energy: -86.895931 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -23.153 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: 8 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -300.918831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.918831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.126499 (E_RNA) where: Base-Base interactions energy: -227.722 where: short stacking energy: -89.003 Base-Backbone interact. energy: -0.521 local terms energy: -72.884154 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -277.866723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.866723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.920218 (E_RNA) where: Base-Base interactions energy: -202.770 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.479 local terms energy: -74.670559 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -286.873622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.873622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.938137 (E_RNA) where: Base-Base interactions energy: -215.780 where: short stacking energy: -78.342 Base-Backbone interact. energy: -1.070 local terms energy: -70.087642 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -16.296 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: 232 Temperature: 1.285714 Total energy: -246.324979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.324979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.662046 (E_RNA) where: Base-Base interactions energy: -172.675 where: short stacking energy: -67.474 Base-Backbone interact. energy: -0.158 local terms energy: -73.828854 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -233.377533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.377533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.526128 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -65.229 Base-Backbone interact. energy: 0.401 local terms energy: -69.661039 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -323.868526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.868526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.979236 (E_RNA) where: Base-Base interactions energy: -229.678 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.725 local terms energy: -93.576236 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -339.694592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.694592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.717457 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -103.448 Base-Backbone interact. energy: -0.378 local terms energy: -89.029101 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -323.839832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.839832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.840825 (E_RNA) where: Base-Base interactions energy: -227.871 where: short stacking energy: -91.106 Base-Backbone interact. energy: -0.098 local terms energy: -95.871139 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -312.592465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.592465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.647706 (E_RNA) where: Base-Base interactions energy: -226.152 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.407 local terms energy: -86.088604 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -316.455622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.455622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.455622 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -85.896 Base-Backbone interact. energy: -1.944 local terms energy: -89.599394 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -276.144706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.144706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.549208 (E_RNA) where: Base-Base interactions energy: -196.746 where: short stacking energy: -75.975 Base-Backbone interact. energy: -0.445 local terms energy: -79.358603 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -19.520 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: 1 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -260.977549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.405904 (E_RNA) where: Base-Base interactions energy: -188.585 where: short stacking energy: -71.364 Base-Backbone interact. energy: -0.731 local terms energy: -72.090163 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -1.149 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -226.476450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.476450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.663174 (E_RNA) where: Base-Base interactions energy: -168.127 where: short stacking energy: -56.349 Base-Backbone interact. energy: -1.642 local terms energy: -56.894390 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -6.850 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -347.978249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.978249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.103486 (E_RNA) where: Base-Base interactions energy: -248.726 where: short stacking energy: -98.004 Base-Backbone interact. energy: -0.118 local terms energy: -99.259377 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -22.643 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: 6 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -319.269850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.269850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.517353 (E_RNA) where: Base-Base interactions energy: -228.548 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.360 local terms energy: -90.609473 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -308.952921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.952921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.100116 (E_RNA) where: Base-Base interactions energy: -223.276 where: short stacking energy: -84.562 Base-Backbone interact. energy: 1.068 local terms energy: -86.892965 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -17.254 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: 5 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -304.568131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.568131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.727010 (E_RNA) where: Base-Base interactions energy: -219.871 where: short stacking energy: -89.694 Base-Backbone interact. energy: -0.578 local terms energy: -84.278255 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -310.335266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.335266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.414454 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.476 local terms energy: -81.461772 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -269.005442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.005442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.315695 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -68.116 Base-Backbone interact. energy: -0.276 local terms energy: -86.354006 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -249.616120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.616120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.666845 (E_RNA) where: Base-Base interactions energy: -182.711 where: short stacking energy: -69.188 Base-Backbone interact. energy: -0.151 local terms energy: -66.804478 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -237.984175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.984175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.364006 (E_RNA) where: Base-Base interactions energy: -168.135 where: short stacking energy: -60.246 Base-Backbone interact. energy: 0.437 local terms energy: -70.665814 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -9.635 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -340.721916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.721916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.017388 (E_RNA) where: Base-Base interactions energy: -247.389 where: short stacking energy: -106.647 Base-Backbone interact. energy: 0.201 local terms energy: -93.829404 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -323.790679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.790679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.005937 (E_RNA) where: Base-Base interactions energy: -224.010 where: short stacking energy: -89.963 Base-Backbone interact. energy: -1.215 local terms energy: -98.781409 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -22.403 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: 235 Temperature: 1.028571 Total energy: -312.085669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.085669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.211425 (E_RNA) where: Base-Base interactions energy: -225.909 where: short stacking energy: -87.005 Base-Backbone interact. energy: -0.602 local terms energy: -85.700793 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -18.322 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: 8 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -319.428499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.428499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.441743 (E_RNA) where: Base-Base interactions energy: -232.269 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.706 local terms energy: -86.466568 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -25.594 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: 235 Temperature: 1.157143 Total energy: -299.105752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.105752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.355884 (E_RNA) where: Base-Base interactions energy: -212.286 where: short stacking energy: -80.305 Base-Backbone interact. energy: -0.857 local terms energy: -86.212843 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -23.143 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -266.805358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.805358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.227740 (E_RNA) where: Base-Base interactions energy: -196.505 where: short stacking energy: -81.368 Base-Backbone interact. energy: 0.672 local terms energy: -72.395125 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -261.311510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.311510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.457225 (E_RNA) where: Base-Base interactions energy: -182.490 where: short stacking energy: -72.796 Base-Backbone interact. energy: -0.280 local terms energy: -78.687536 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -243.295385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.295385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.195981 (E_RNA) where: Base-Base interactions energy: -167.480 where: short stacking energy: -68.234 Base-Backbone interact. energy: 1.041 local terms energy: -77.757696 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -330.608082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.608082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.693576 (E_RNA) where: Base-Base interactions energy: -243.580 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.408 local terms energy: -86.705500 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -326.767904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.767904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.917875 (E_RNA) where: Base-Base interactions energy: -229.857 where: short stacking energy: -87.113 Base-Backbone interact. energy: -0.525 local terms energy: -96.536125 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -337.732041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.732041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.826484 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -94.330 Base-Backbone interact. energy: -0.373 local terms energy: -94.998774 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -22.608 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: 236 Temperature: 1.092857 Total energy: -308.820295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.820295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.879745 (E_RNA) where: Base-Base interactions energy: -219.114 where: short stacking energy: -86.778 Base-Backbone interact. energy: -1.442 local terms energy: -88.324014 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -20.079 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: 236 Temperature: 1.157143 Total energy: -298.955996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.955996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.053404 (E_RNA) where: Base-Base interactions energy: -206.492 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.380 local terms energy: -92.181334 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -302.028004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.028004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.190516 (E_RNA) where: Base-Base interactions energy: -218.150 where: short stacking energy: -76.043 Base-Backbone interact. energy: -0.839 local terms energy: -83.201599 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -238.138940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.138940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.572651 (E_RNA) where: Base-Base interactions energy: -168.625 where: short stacking energy: -70.412 Base-Backbone interact. energy: -0.013 local terms energy: -72.935029 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 3.434 (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: 236 Temperature: 1.350000 Total energy: -248.901279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.901279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.779934 (E_RNA) where: Base-Base interactions energy: -182.117 where: short stacking energy: -75.045 Base-Backbone interact. energy: 0.030 local terms energy: -68.692810 where: bonds (distance) C4'-P energy: -8.530 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -334.086424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.086424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.158574 (E_RNA) where: Base-Base interactions energy: -243.480 where: short stacking energy: -99.800 Base-Backbone interact. energy: -0.907 local terms energy: -89.771334 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -329.690238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.690238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.923203 (E_RNA) where: Base-Base interactions energy: -245.301 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.677 local terms energy: -83.945678 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -313.941992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.941992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.365828 (E_RNA) where: Base-Base interactions energy: -227.258 where: short stacking energy: -88.183 Base-Backbone interact. energy: -0.319 local terms energy: -86.788643 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -309.744546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.744546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.036183 (E_RNA) where: Base-Base interactions energy: -218.941 where: short stacking energy: -89.115 Base-Backbone interact. energy: -0.405 local terms energy: -90.690216 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -304.231068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.231068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.365724 (E_RNA) where: Base-Base interactions energy: -217.563 where: short stacking energy: -86.987 Base-Backbone interact. energy: -0.496 local terms energy: -86.306624 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -302.859061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.859061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.938777 (E_RNA) where: Base-Base interactions energy: -221.373 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.143 local terms energy: -81.422640 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -255.194712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.194712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.986008 (E_RNA) where: Base-Base interactions energy: -174.533 where: short stacking energy: -68.959 Base-Backbone interact. energy: -0.110 local terms energy: -83.343379 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. 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: -262.629624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.629624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.761228 (E_RNA) where: Base-Base interactions energy: -188.515 where: short stacking energy: -65.025 Base-Backbone interact. energy: -0.463 local terms energy: -73.782557 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -342.784724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.784724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.819370 (E_RNA) where: Base-Base interactions energy: -251.215 where: short stacking energy: -97.961 Base-Backbone interact. energy: -0.438 local terms energy: -91.166637 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -335.157767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.157767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.194498 (E_RNA) where: Base-Base interactions energy: -238.618 where: short stacking energy: -94.741 Base-Backbone interact. energy: -0.669 local terms energy: -95.907614 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -26.374 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: 6 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -326.539326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.539326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.736465 (E_RNA) where: Base-Base interactions energy: -224.857 where: short stacking energy: -91.676 Base-Backbone interact. energy: 0.136 local terms energy: -102.014974 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -22.582 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: 1 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -323.729983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.729983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.752595 (E_RNA) where: Base-Base interactions energy: -223.014 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.082 local terms energy: -100.656740 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -25.283 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: 238 Temperature: 1.157143 Total energy: -319.677521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.677521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.763522 (E_RNA) where: Base-Base interactions energy: -227.999 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.215 local terms energy: -91.549483 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -20.064 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: 2 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -293.972660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.972660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.148516 (E_RNA) where: Base-Base interactions energy: -206.150 where: short stacking energy: -76.116 Base-Backbone interact. energy: 1.877 local terms energy: -89.875227 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -21.869 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: 238 Temperature: 1.285714 Total energy: -268.140343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.140343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.284209 (E_RNA) where: Base-Base interactions energy: -194.949 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.430 local terms energy: -72.905374 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -14.490 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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -243.364011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.364011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.261361 (E_RNA) where: Base-Base interactions energy: -164.643 where: short stacking energy: -59.266 Base-Backbone interact. energy: -0.112 local terms energy: -81.506302 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -349.744557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.744557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.753011 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -100.154 Base-Backbone interact. energy: 0.145 local terms energy: -91.657413 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -330.982861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.982861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.051765 (E_RNA) where: Base-Base interactions energy: -232.583 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.760 local terms energy: -97.708297 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -27.002 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: 239 Temperature: 1.028571 Total energy: -337.755199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.755199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.755199 (E_RNA) where: Base-Base interactions energy: -240.082 where: short stacking energy: -98.146 Base-Backbone interact. energy: -0.254 local terms energy: -97.419226 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: -0.000 (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: 239 Temperature: 1.092857 Total energy: -314.191264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.191264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.386672 (E_RNA) where: Base-Base interactions energy: -229.939 where: short stacking energy: -86.571 Base-Backbone interact. energy: -0.133 local terms energy: -84.314579 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -18.903 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: 239 Temperature: 1.157143 Total energy: -303.911281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.911281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.000471 (E_RNA) where: Base-Base interactions energy: -222.037 where: short stacking energy: -83.153 Base-Backbone interact. energy: -0.363 local terms energy: -81.600138 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -22.495 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: 3 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -264.432040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.432040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.553973 (E_RNA) where: Base-Base interactions energy: -200.834 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.187 local terms energy: -63.533232 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -276.481565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.481565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.535382 (E_RNA) where: Base-Base interactions energy: -195.981 where: short stacking energy: -75.755 Base-Backbone interact. energy: -0.733 local terms energy: -79.821519 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -21.442 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -251.751083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.751083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.120565 (E_RNA) where: Base-Base interactions energy: -167.111 where: short stacking energy: -65.268 Base-Backbone interact. energy: -0.631 local terms energy: -84.378540 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -345.626203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.626203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.626203 (E_RNA) where: Base-Base interactions energy: -249.232 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.258 local terms energy: -96.136803 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -327.797911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.797911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.846048 (E_RNA) where: Base-Base interactions energy: -230.445 where: short stacking energy: -89.605 Base-Backbone interact. energy: -1.652 local terms energy: -95.748580 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -309.176604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.176604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.238028 (E_RNA) where: Base-Base interactions energy: -222.168 where: short stacking energy: -81.436 Base-Backbone interact. energy: 0.044 local terms energy: -87.113774 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -309.273070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.273070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.444194 (E_RNA) where: Base-Base interactions energy: -225.816 where: short stacking energy: -87.830 Base-Backbone interact. energy: -1.030 local terms energy: -82.598444 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -17.978 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: 240 Temperature: 1.157143 Total energy: -285.909819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.909819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.085733 (E_RNA) where: Base-Base interactions energy: -213.220 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.485 local terms energy: -72.381466 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -5.320 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -19.241 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -293.579243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.579243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.711832 (E_RNA) where: Base-Base interactions energy: -199.319 where: short stacking energy: -76.616 Base-Backbone interact. energy: -0.412 local terms energy: -93.981306 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -22.790 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: 2 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -283.009900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.009900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.405511 (E_RNA) where: Base-Base interactions energy: -211.610 where: short stacking energy: -83.942 Base-Backbone interact. energy: -0.798 local terms energy: -70.996684 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -16.406 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -269.891450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.891450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.396783 (E_RNA) where: Base-Base interactions energy: -188.109 where: short stacking energy: -68.412 Base-Backbone interact. energy: 0.328 local terms energy: -82.616334 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -338.113332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.113332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.189899 (E_RNA) where: Base-Base interactions energy: -244.700 where: short stacking energy: -93.062 Base-Backbone interact. energy: -1.160 local terms energy: -92.329178 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -322.367875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.367875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.408042 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.370 local terms energy: -85.768517 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -7.863 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -25.462 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: 4 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -319.740217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.740217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.775154 (E_RNA) where: Base-Base interactions energy: -227.621 where: short stacking energy: -93.025 Base-Backbone interact. energy: 1.047 local terms energy: -93.200898 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -310.629918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.629918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.099396 (E_RNA) where: Base-Base interactions energy: -218.784 where: short stacking energy: -80.674 Base-Backbone interact. energy: -0.973 local terms energy: -91.341799 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -291.056488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.056488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.079922 (E_RNA) where: Base-Base interactions energy: -205.287 where: short stacking energy: -78.923 Base-Backbone interact. energy: -0.390 local terms energy: -85.402707 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -285.764119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.764119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.880843 (E_RNA) where: Base-Base interactions energy: -201.977 where: short stacking energy: -74.614 Base-Backbone interact. energy: -0.135 local terms energy: -83.768252 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -17.894 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: 1 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -291.921339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.921339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.346715 (E_RNA) where: Base-Base interactions energy: -213.407 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.870 local terms energy: -78.069133 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -23.950 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -249.342435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.342435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.726329 (E_RNA) where: Base-Base interactions energy: -175.165 where: short stacking energy: -67.915 Base-Backbone interact. energy: 0.476 local terms energy: -75.037508 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -16.276 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: 242 Temperature: 0.900000 Total energy: -334.971416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.971416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.067610 (E_RNA) where: Base-Base interactions energy: -235.960 where: short stacking energy: -91.539 Base-Backbone interact. energy: -0.796 local terms energy: -98.311236 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -20.756 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: 242 Temperature: 0.964286 Total energy: -330.055844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.055844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.110676 (E_RNA) where: Base-Base interactions energy: -229.726 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.502 local terms energy: -99.882814 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -321.650655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.650655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.707839 (E_RNA) where: Base-Base interactions energy: -229.409 where: short stacking energy: -83.286 Base-Backbone interact. energy: -0.767 local terms energy: -91.532175 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -22.538 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: 242 Temperature: 1.092857 Total energy: -308.121462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.121462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.121462 (E_RNA) where: Base-Base interactions energy: -228.272 where: short stacking energy: -90.680 Base-Backbone interact. energy: -0.568 local terms energy: -79.281304 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.157143 Total energy: -284.561034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.561034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.738560 (E_RNA) where: Base-Base interactions energy: -206.746 where: short stacking energy: -77.238 Base-Backbone interact. energy: -0.505 local terms energy: -77.487622 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -15.252 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: 242 Temperature: 1.221429 Total energy: -292.764164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.764164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.895666 (E_RNA) where: Base-Base interactions energy: -203.675 where: short stacking energy: -75.208 Base-Backbone interact. energy: -0.317 local terms energy: -88.903528 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -290.100571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.100571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.100571 (E_RNA) where: Base-Base interactions energy: -222.416 where: short stacking energy: -77.593 Base-Backbone interact. energy: 0.574 local terms energy: -68.259244 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -7.074 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -245.702562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.702562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.770300 (E_RNA) where: Base-Base interactions energy: -175.924 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.391 local terms energy: -69.455237 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -332.954589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.954589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.010097 (E_RNA) where: Base-Base interactions energy: -242.065 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.268 local terms energy: -90.676297 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -22.913 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: 6 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -343.827148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.827148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.879957 (E_RNA) where: Base-Base interactions energy: -253.533 where: short stacking energy: -102.709 Base-Backbone interact. energy: -0.475 local terms energy: -89.872027 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -323.876699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.876699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.898225 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -101.163 Base-Backbone interact. energy: -1.064 local terms energy: -90.678914 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -311.449108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.449108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.564819 (E_RNA) where: Base-Base interactions energy: -223.133 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.315 local terms energy: -88.116911 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -296.063701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.063701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.215013 (E_RNA) where: Base-Base interactions energy: -206.986 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.744 local terms energy: -88.485235 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -23.380 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: 1 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -284.969221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.969221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.203816 (E_RNA) where: Base-Base interactions energy: -204.871 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.573 local terms energy: -79.760394 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -279.397138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.397138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.594518 (E_RNA) where: Base-Base interactions energy: -209.392 where: short stacking energy: -80.147 Base-Backbone interact. energy: -0.535 local terms energy: -69.667831 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -238.551603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.551603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.839880 (E_RNA) where: Base-Base interactions energy: -162.810 where: short stacking energy: -56.826 Base-Backbone interact. energy: -1.504 local terms energy: -74.526611 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -339.342379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.342379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.471500 (E_RNA) where: Base-Base interactions energy: -241.175 where: short stacking energy: -102.334 Base-Backbone interact. energy: -0.305 local terms energy: -97.991069 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -22.599 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: 244 Temperature: 0.964286 Total energy: -332.334404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.334404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.341179 (E_RNA) where: Base-Base interactions energy: -251.045 where: short stacking energy: -90.813 Base-Backbone interact. energy: 1.572 local terms energy: -82.867243 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -21.226 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: 244 Temperature: 1.028571 Total energy: -310.883265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.883265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.984621 (E_RNA) where: Base-Base interactions energy: -217.366 where: short stacking energy: -85.701 Base-Backbone interact. energy: 0.077 local terms energy: -93.695955 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -318.772281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.772281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.943773 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -90.384 Base-Backbone interact. energy: -0.371 local terms energy: -101.279251 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -27.489 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: 2 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -295.543583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.543583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.966488 (E_RNA) where: Base-Base interactions energy: -211.193 where: short stacking energy: -79.197 Base-Backbone interact. energy: -0.207 local terms energy: -84.566413 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -297.383956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.383956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.772194 (E_RNA) where: Base-Base interactions energy: -213.324 where: short stacking energy: -78.400 Base-Backbone interact. energy: -1.223 local terms energy: -83.225094 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -19.116 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: 3 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -271.772237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.772237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.927158 (E_RNA) where: Base-Base interactions energy: -198.622 where: short stacking energy: -78.980 Base-Backbone interact. energy: -0.869 local terms energy: -72.436240 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -240.455836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.455836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.660891 (E_RNA) where: Base-Base interactions energy: -171.301 where: short stacking energy: -61.657 Base-Backbone interact. energy: 1.603 local terms energy: -70.963500 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -12.202 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -344.679760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.679760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.907004 (E_RNA) where: Base-Base interactions energy: -253.026 where: short stacking energy: -105.454 Base-Backbone interact. energy: -0.827 local terms energy: -91.054367 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -338.862545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.862545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.940080 (E_RNA) where: Base-Base interactions energy: -244.208 where: short stacking energy: -95.845 Base-Backbone interact. energy: -0.668 local terms energy: -94.063833 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -24.107 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: 4 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -304.270941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.270941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.453796 (E_RNA) where: Base-Base interactions energy: -211.422 where: short stacking energy: -79.573 Base-Backbone interact. energy: -0.975 local terms energy: -92.057150 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -23.534 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: 2 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -317.131237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.131237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.161157 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.427 local terms energy: -88.590115 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -24.443 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: 245 Temperature: 1.157143 Total energy: -312.825822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.825822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.850928 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -93.690 Base-Backbone interact. energy: -0.654 local terms energy: -85.350137 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -25.981 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: 1 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -302.979257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.979257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.132428 (E_RNA) where: Base-Base interactions energy: -215.822 where: short stacking energy: -79.669 Base-Backbone interact. energy: -0.441 local terms energy: -86.869222 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -288.646013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.646013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.653358 (E_RNA) where: Base-Base interactions energy: -206.706 where: short stacking energy: -86.200 Base-Backbone interact. energy: -0.463 local terms energy: -81.485113 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -254.236180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.236180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.376011 (E_RNA) where: Base-Base interactions energy: -166.982 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.098 local terms energy: -87.296625 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -340.728455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.728455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.788247 (E_RNA) where: Base-Base interactions energy: -242.192 where: short stacking energy: -96.311 Base-Backbone interact. energy: -0.303 local terms energy: -98.293044 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -24.161 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: 246 Temperature: 0.964286 Total energy: -332.858138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.858138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.888219 (E_RNA) where: Base-Base interactions energy: -237.073 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.529 local terms energy: -95.286227 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -323.367443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.367443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.520261 (E_RNA) where: Base-Base interactions energy: -232.252 where: short stacking energy: -90.011 Base-Backbone interact. energy: -0.165 local terms energy: -91.102634 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -307.058913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.058913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.094211 (E_RNA) where: Base-Base interactions energy: -217.543 where: short stacking energy: -82.294 Base-Backbone interact. energy: 0.485 local terms energy: -90.035630 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -21.708 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: 246 Temperature: 1.157143 Total energy: -295.418710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.418710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.467767 (E_RNA) where: Base-Base interactions energy: -202.825 where: short stacking energy: -76.783 Base-Backbone interact. energy: -0.709 local terms energy: -91.933478 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -296.574742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.574742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.809029 (E_RNA) where: Base-Base interactions energy: -215.140 where: short stacking energy: -79.870 Base-Backbone interact. energy: 0.760 local terms energy: -82.429542 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -274.570709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.570709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.604407 (E_RNA) where: Base-Base interactions energy: -207.794 where: short stacking energy: -78.621 Base-Backbone interact. energy: 2.025 local terms energy: -68.835329 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -242.352988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.352988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.593537 (E_RNA) where: Base-Base interactions energy: -174.436 where: short stacking energy: -66.972 Base-Backbone interact. energy: 0.190 local terms energy: -68.347318 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -352.021129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.021129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.089933 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -101.321 Base-Backbone interact. energy: 0.153 local terms energy: -103.797823 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -323.752454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.752454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.955023 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -93.352 Base-Backbone interact. energy: -0.334 local terms energy: -93.274119 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -324.285180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.285180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.564847 (E_RNA) where: Base-Base interactions energy: -230.966 where: short stacking energy: -89.502 Base-Backbone interact. energy: -0.681 local terms energy: -92.917163 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -302.135247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.135247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.164283 (E_RNA) where: Base-Base interactions energy: -219.111 where: short stacking energy: -76.533 Base-Backbone interact. energy: -0.838 local terms energy: -82.215558 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -295.089098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.089098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.114372 (E_RNA) where: Base-Base interactions energy: -225.357 where: short stacking energy: -85.468 Base-Backbone interact. energy: 0.733 local terms energy: -70.490265 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -292.345691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.345691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.930291 (E_RNA) where: Base-Base interactions energy: -210.880 where: short stacking energy: -75.994 Base-Backbone interact. energy: 0.741 local terms energy: -82.791511 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -287.620320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.620320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.931527 (E_RNA) where: Base-Base interactions energy: -204.889 where: short stacking energy: -81.480 Base-Backbone interact. energy: -2.426 local terms energy: -80.616865 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -249.380440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.380440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.024679 (E_RNA) where: Base-Base interactions energy: -172.686 where: short stacking energy: -70.609 Base-Backbone interact. energy: -0.432 local terms energy: -76.907140 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -16.241 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -341.394475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.394475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.558780 (E_RNA) where: Base-Base interactions energy: -244.126 where: short stacking energy: -99.572 Base-Backbone interact. energy: -0.321 local terms energy: -97.111997 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -22.236 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: 6 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -326.230378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.230378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.305777 (E_RNA) where: Base-Base interactions energy: -229.572 where: short stacking energy: -92.115 Base-Backbone interact. energy: 1.144 local terms energy: -97.878230 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -23.532 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: 2 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -331.003595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.003595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.128416 (E_RNA) where: Base-Base interactions energy: -235.924 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.472 local terms energy: -94.732469 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -291.059986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.059986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.082775 (E_RNA) where: Base-Base interactions energy: -214.492 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.368 local terms energy: -76.223027 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -20.852 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: 3 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -284.620842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.620842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.656757 (E_RNA) where: Base-Base interactions energy: -200.198 where: short stacking energy: -72.591 Base-Backbone interact. energy: -0.338 local terms energy: -84.120501 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -21.680 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: 4 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -296.698634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.698634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.054742 (E_RNA) where: Base-Base interactions energy: -218.057 where: short stacking energy: -68.963 Base-Backbone interact. energy: -0.780 local terms energy: -78.218184 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -15.226 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: 5 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -298.182721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.182721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.223790 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -91.258 Base-Backbone interact. energy: -0.460 local terms energy: -72.173581 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -252.189416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.189416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.275593 (E_RNA) where: Base-Base interactions energy: -173.740 where: short stacking energy: -68.628 Base-Backbone interact. energy: -0.113 local terms energy: -78.422320 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -341.724364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.724364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.734005 (E_RNA) where: Base-Base interactions energy: -244.922 where: short stacking energy: -100.134 Base-Backbone interact. energy: -0.451 local terms energy: -96.360792 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -23.849 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: 6 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -338.114315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.114315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.176753 (E_RNA) where: Base-Base interactions energy: -244.324 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.067 local terms energy: -93.786091 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -25.391 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: 2 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -310.617836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.617836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.849002 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -86.825 Base-Backbone interact. energy: -1.531 local terms energy: -87.229727 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -25.140 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: 3 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -289.447386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.507134 (E_RNA) where: Base-Base interactions energy: -212.473 where: short stacking energy: -77.246 Base-Backbone interact. energy: -0.611 local terms energy: -76.423385 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -17.102 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: 1 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -292.264361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.264361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.580818 (E_RNA) where: Base-Base interactions energy: -214.132 where: short stacking energy: -78.900 Base-Backbone interact. energy: 1.441 local terms energy: -79.889048 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -308.958967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.958967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.995466 (E_RNA) where: Base-Base interactions energy: -221.510 where: short stacking energy: -92.616 Base-Backbone interact. energy: -0.667 local terms energy: -86.818133 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -293.195589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.195589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419335 (E_RNA) where: Base-Base interactions energy: -214.921 where: short stacking energy: -85.561 Base-Backbone interact. energy: -1.113 local terms energy: -77.385486 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -236.922856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.922856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.184012 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.034 local terms energy: -67.402349 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -349.577260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.699533 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.144 local terms energy: -95.230594 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -24.573 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: 250 Temperature: 0.964286 Total energy: -336.587003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.587003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.609138 (E_RNA) where: Base-Base interactions energy: -247.179 where: short stacking energy: -87.750 Base-Backbone interact. energy: -0.673 local terms energy: -88.756424 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -326.346027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.346027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563542 (E_RNA) where: Base-Base interactions energy: -233.761 where: short stacking energy: -95.871 Base-Backbone interact. energy: -1.122 local terms energy: -91.680692 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -23.457 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: 3 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -286.577543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.577543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.806637 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -80.851 Base-Backbone interact. energy: 0.019 local terms energy: -77.591426 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -18.297 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: 5 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -330.035871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.035871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.159198 (E_RNA) where: Base-Base interactions energy: -233.428 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.514 local terms energy: -96.216720 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -284.536286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.536286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.826708 (E_RNA) where: Base-Base interactions energy: -204.341 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.338 local terms energy: -80.148106 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -273.097818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.097818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.341847 (E_RNA) where: Base-Base interactions energy: -195.387 where: short stacking energy: -77.609 Base-Backbone interact. energy: 0.274 local terms energy: -78.228694 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -288.712013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.712013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.803261 (E_RNA) where: Base-Base interactions energy: -209.698 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.444 local terms energy: -78.661674 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -349.724695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.724695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.763348 (E_RNA) where: Base-Base interactions energy: -250.232 where: short stacking energy: -100.619 Base-Backbone interact. energy: -0.278 local terms energy: -99.253566 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -25.478 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: 251 Temperature: 0.964286 Total energy: -340.232837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.232837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254374 (E_RNA) where: Base-Base interactions energy: -246.395 where: short stacking energy: -91.305 Base-Backbone interact. energy: -1.242 local terms energy: -92.617993 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -333.673941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.673941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.911771 (E_RNA) where: Base-Base interactions energy: -237.639 where: short stacking energy: -96.678 Base-Backbone interact. energy: 0.418 local terms energy: -96.691628 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -310.645285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.645285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.726414 (E_RNA) where: Base-Base interactions energy: -218.305 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.654 local terms energy: -91.768102 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -298.197264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.197264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.197264 (E_RNA) where: Base-Base interactions energy: -210.176 where: short stacking energy: -76.749 Base-Backbone interact. energy: -0.793 local terms energy: -87.227852 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: -0.000 (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: 251 Temperature: 1.221429 Total energy: -281.907135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.907135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.025946 (E_RNA) where: Base-Base interactions energy: -208.678 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.280 local terms energy: -73.067598 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -15.746 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: 7 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -273.031446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.031446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.099921 (E_RNA) where: Base-Base interactions energy: -198.093 where: short stacking energy: -75.440 Base-Backbone interact. energy: 2.099 local terms energy: -77.105300 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -278.853781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.853781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.164675 (E_RNA) where: Base-Base interactions energy: -206.118 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.624 local terms energy: -72.422113 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -18.652 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: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -347.861121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.861121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.228316 (E_RNA) where: Base-Base interactions energy: -247.377 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.853 local terms energy: -99.998434 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -20.049 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -328.418753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.418753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.491399 (E_RNA) where: Base-Base interactions energy: -241.347 where: short stacking energy: -93.256 Base-Backbone interact. energy: -0.205 local terms energy: -86.939354 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -23.874 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: 252 Temperature: 1.028571 Total energy: -305.590304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.590304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.650167 (E_RNA) where: Base-Base interactions energy: -223.832 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.764 local terms energy: -81.054200 where: bonds (distance) C4'-P energy: -6.855 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -23.532 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: 252 Temperature: 1.092857 Total energy: -308.329019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.329019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.523828 (E_RNA) where: Base-Base interactions energy: -226.835 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.402 local terms energy: -81.287772 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -307.516220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.516220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.584522 (E_RNA) where: Base-Base interactions energy: -221.074 where: short stacking energy: -87.870 Base-Backbone interact. energy: -0.920 local terms energy: -85.590591 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -281.231159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.231159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.444182 (E_RNA) where: Base-Base interactions energy: -196.950 where: short stacking energy: -74.973 Base-Backbone interact. energy: -0.805 local terms energy: -83.688975 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -286.858841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.858841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.904780 (E_RNA) where: Base-Base interactions energy: -215.788 where: short stacking energy: -82.470 Base-Backbone interact. energy: 4.165 local terms energy: -75.282496 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -264.283346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.283346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.579323 (E_RNA) where: Base-Base interactions energy: -187.782 where: short stacking energy: -73.079 Base-Backbone interact. energy: -0.507 local terms energy: -76.290375 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -336.811134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.811134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.126663 (E_RNA) where: Base-Base interactions energy: -244.036 where: short stacking energy: -92.025 Base-Backbone interact. energy: 0.366 local terms energy: -93.456197 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -346.074461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.138231 (E_RNA) where: Base-Base interactions energy: -251.508 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.409 local terms energy: -94.221803 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -23.002 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: 253 Temperature: 1.028571 Total energy: -314.585834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.585834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.825440 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.765 local terms energy: -91.394545 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -21.656 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: 2 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -305.260407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.260407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.428268 (E_RNA) where: Base-Base interactions energy: -215.978 where: short stacking energy: -82.749 Base-Backbone interact. energy: -0.626 local terms energy: -88.823586 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -21.013 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: 3 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -301.394236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.394236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.676721 (E_RNA) where: Base-Base interactions energy: -208.784 where: short stacking energy: -83.563 Base-Backbone interact. energy: -1.171 local terms energy: -91.721536 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -300.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.137187 (E_RNA) where: Base-Base interactions energy: -212.999 where: short stacking energy: -83.975 Base-Backbone interact. energy: -0.599 local terms energy: -87.538856 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -20.993 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -279.905117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.905117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.983047 (E_RNA) where: Base-Base interactions energy: -211.158 where: short stacking energy: -78.275 Base-Backbone interact. energy: -0.486 local terms energy: -68.338462 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -17.246 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -258.612634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.612634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.714855 (E_RNA) where: Base-Base interactions energy: -187.766 where: short stacking energy: -77.428 Base-Backbone interact. energy: 0.887 local terms energy: -71.835019 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -339.862281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.862281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.215394 (E_RNA) where: Base-Base interactions energy: -246.395 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.159 local terms energy: -93.660941 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -23.871 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -341.160252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.160252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.190222 (E_RNA) where: Base-Base interactions energy: -253.494 where: short stacking energy: -95.882 Base-Backbone interact. energy: -0.553 local terms energy: -87.143003 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -318.324699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.324699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.480268 (E_RNA) where: Base-Base interactions energy: -234.973 where: short stacking energy: -86.821 Base-Backbone interact. energy: -0.483 local terms energy: -83.025021 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -297.943133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.943133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.300902 (E_RNA) where: Base-Base interactions energy: -219.177 where: short stacking energy: -80.999 Base-Backbone interact. energy: 0.025 local terms energy: -79.148978 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -328.496927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.496927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.652981 (E_RNA) where: Base-Base interactions energy: -236.344 where: short stacking energy: -94.258 Base-Backbone interact. energy: 0.976 local terms energy: -93.284588 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -316.150177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.150177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.269936 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.500 local terms energy: -80.935156 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -21.156 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: 7 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -272.923662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.923662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.249041 (E_RNA) where: Base-Base interactions energy: -190.828 where: short stacking energy: -72.183 Base-Backbone interact. energy: 2.037 local terms energy: -84.458966 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -14.603 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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -281.924928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.924928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.061672 (E_RNA) where: Base-Base interactions energy: -211.189 where: short stacking energy: -72.938 Base-Backbone interact. energy: -1.716 local terms energy: -69.156758 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -8.155 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -336.870641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.870641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.944402 (E_RNA) where: Base-Base interactions energy: -235.812 where: short stacking energy: -90.262 Base-Backbone interact. energy: 0.354 local terms energy: -101.486336 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -24.962 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: 8 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -343.837552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.837552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.063452 (E_RNA) where: Base-Base interactions energy: -252.009 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.341 local terms energy: -91.713296 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -24.414 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: 5 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -295.062438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.062438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.143700 (E_RNA) where: Base-Base interactions energy: -210.270 where: short stacking energy: -73.060 Base-Backbone interact. energy: -0.985 local terms energy: -83.888926 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -19.070 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: 255 Temperature: 1.092857 Total energy: -319.924222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.924222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.200884 (E_RNA) where: Base-Base interactions energy: -232.836 where: short stacking energy: -93.590 Base-Backbone interact. energy: 0.969 local terms energy: -88.334130 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -22.940 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -300.303977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.303977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.630012 (E_RNA) where: Base-Base interactions energy: -212.534 where: short stacking energy: -79.595 Base-Backbone interact. energy: -0.992 local terms energy: -87.103702 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -272.264048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.264048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.281904 (E_RNA) where: Base-Base interactions energy: -201.610 where: short stacking energy: -76.348 Base-Backbone interact. energy: 0.387 local terms energy: -71.058928 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -12.743 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: 3 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -286.841138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.846861 (E_RNA) where: Base-Base interactions energy: -217.753 where: short stacking energy: -80.618 Base-Backbone interact. energy: -0.241 local terms energy: -68.852122 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -301.530816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.530816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.878899 (E_RNA) where: Base-Base interactions energy: -216.007 where: short stacking energy: -79.752 Base-Backbone interact. energy: -0.579 local terms energy: -85.292985 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -346.345258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.345258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.354227 (E_RNA) where: Base-Base interactions energy: -251.541 where: short stacking energy: -96.545 Base-Backbone interact. energy: -0.484 local terms energy: -94.328535 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -24.219 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: 6 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -340.721463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.721463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.727934 (E_RNA) where: Base-Base interactions energy: -245.289 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.125 local terms energy: -95.313704 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -318.092245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.092245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.257434 (E_RNA) where: Base-Base interactions energy: -233.310 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.612 local terms energy: -84.334960 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -297.952036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.952036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.083076 (E_RNA) where: Base-Base interactions energy: -216.319 where: short stacking energy: -77.109 Base-Backbone interact. energy: -1.173 local terms energy: -80.590809 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -14.654 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: 2 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -300.924692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.924692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.095312 (E_RNA) where: Base-Base interactions energy: -208.868 where: short stacking energy: -85.090 Base-Backbone interact. energy: -0.645 local terms energy: -91.582494 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -261.804579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.804579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.983298 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -70.698 Base-Backbone interact. energy: 0.986 local terms energy: -79.011444 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -295.509647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.509647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.051933 (E_RNA) where: Base-Base interactions energy: -214.678 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.283 local terms energy: -81.091779 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -20.452 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: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -281.494924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.494924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.605049 (E_RNA) where: Base-Base interactions energy: -209.609 where: short stacking energy: -81.709 Base-Backbone interact. energy: 2.099 local terms energy: -74.094471 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -350.457091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.457091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.470706 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -93.885 Base-Backbone interact. energy: -0.450 local terms energy: -99.340196 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -322.719568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.719568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.796824 (E_RNA) where: Base-Base interactions energy: -235.352 where: short stacking energy: -93.989 Base-Backbone interact. energy: -2.110 local terms energy: -85.334218 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -321.495479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.495479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.804143 (E_RNA) where: Base-Base interactions energy: -230.786 where: short stacking energy: -92.333 Base-Backbone interact. energy: -0.607 local terms energy: -90.411085 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -20.954 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -308.415656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.415656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.900134 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -94.294 Base-Backbone interact. energy: 1.073 local terms energy: -82.248766 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -18.652 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: 5 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -277.675048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.675048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.839986 (E_RNA) where: Base-Base interactions energy: -213.240 where: short stacking energy: -78.599 Base-Backbone interact. energy: 0.905 local terms energy: -65.504898 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -7.276 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -295.269700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.269700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.577776 (E_RNA) where: Base-Base interactions energy: -207.285 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.397 local terms energy: -87.895909 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -20.418 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: 257 Temperature: 1.285714 Total energy: -252.919976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.919976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.799257 (E_RNA) where: Base-Base interactions energy: -184.638 where: short stacking energy: -70.649 Base-Backbone interact. energy: 1.735 local terms energy: -70.896228 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -290.778502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.778502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.885828 (E_RNA) where: Base-Base interactions energy: -203.819 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.692 local terms energy: -86.374243 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -341.338098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.338098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.501997 (E_RNA) where: Base-Base interactions energy: -241.993 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.454 local terms energy: -99.055108 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -23.434 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: 4 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -336.924561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.924561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.948362 (E_RNA) where: Base-Base interactions energy: -239.159 where: short stacking energy: -95.741 Base-Backbone interact. energy: 0.824 local terms energy: -98.613534 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -25.773 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: 2 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -308.965722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.965722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.227754 (E_RNA) where: Base-Base interactions energy: -220.912 where: short stacking energy: -76.836 Base-Backbone interact. energy: 1.292 local terms energy: -89.607541 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -317.541571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.541571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.611333 (E_RNA) where: Base-Base interactions energy: -232.272 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.656 local terms energy: -84.683498 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -305.929644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.929644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.983794 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.801 local terms energy: -85.080788 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -21.711 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: 5 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -275.778193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.778193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.985445 (E_RNA) where: Base-Base interactions energy: -196.614 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.113 local terms energy: -79.258468 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -271.295280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.295280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.647000 (E_RNA) where: Base-Base interactions energy: -196.603 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.327 local terms energy: -74.717316 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -233.692633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.692633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.962782 (E_RNA) where: Base-Base interactions energy: -161.744 where: short stacking energy: -55.969 Base-Backbone interact. energy: 0.851 local terms energy: -73.069341 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -340.143513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.143513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.211799 (E_RNA) where: Base-Base interactions energy: -239.663 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.420 local terms energy: -100.128805 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -320.037320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.037320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.048386 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.535 local terms energy: -88.742699 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -324.653037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.653037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.786443 (E_RNA) where: Base-Base interactions energy: -235.707 where: short stacking energy: -100.194 Base-Backbone interact. energy: 0.124 local terms energy: -89.203608 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -329.327485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.327485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.543506 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -95.568 Base-Backbone interact. energy: -0.425 local terms energy: -91.000112 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -307.792523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.792523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.852012 (E_RNA) where: Base-Base interactions energy: -224.288 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.316 local terms energy: -83.248653 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -303.720346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.720346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.762071 (E_RNA) where: Base-Base interactions energy: -215.589 where: short stacking energy: -82.696 Base-Backbone interact. energy: -0.306 local terms energy: -87.867311 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -272.269236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.269236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.623616 (E_RNA) where: Base-Base interactions energy: -190.217 where: short stacking energy: -69.263 Base-Backbone interact. energy: -0.771 local terms energy: -81.635771 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -21.074 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -236.081158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.081158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.113836 (E_RNA) where: Base-Base interactions energy: -169.764 where: short stacking energy: -65.559 Base-Backbone interact. energy: -0.190 local terms energy: -66.159754 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -332.397431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.397431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.616991 (E_RNA) where: Base-Base interactions energy: -236.325 where: short stacking energy: -98.145 Base-Backbone interact. energy: 0.554 local terms energy: -96.846765 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -22.867 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: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -330.808882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.808882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.060105 (E_RNA) where: Base-Base interactions energy: -234.572 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.180 local terms energy: -96.307716 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -321.000237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.000237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.206426 (E_RNA) where: Base-Base interactions energy: -227.396 where: short stacking energy: -85.334 Base-Backbone interact. energy: -1.006 local terms energy: -92.803809 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -17.390 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: 4 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -323.188329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.229703 (E_RNA) where: Base-Base interactions energy: -233.299 where: short stacking energy: -97.818 Base-Backbone interact. energy: -1.164 local terms energy: -88.766640 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -25.537 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: 5 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -311.041415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.041415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.402903 (E_RNA) where: Base-Base interactions energy: -229.354 where: short stacking energy: -91.609 Base-Backbone interact. energy: -0.456 local terms energy: -81.593437 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -23.484 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: 3 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -304.609644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.609644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.680969 (E_RNA) where: Base-Base interactions energy: -224.365 where: short stacking energy: -84.366 Base-Backbone interact. energy: -1.814 local terms energy: -78.501336 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -283.189612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.189612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.213955 (E_RNA) where: Base-Base interactions energy: -202.638 where: short stacking energy: -72.147 Base-Backbone interact. energy: -0.901 local terms energy: -79.674511 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -222.817384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.817384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.878190 (E_RNA) where: Base-Base interactions energy: -170.629 where: short stacking energy: -64.131 Base-Backbone interact. energy: -0.127 local terms energy: -55.122268 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -5.803 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 3.061 (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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -344.955677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.955677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.150138 (E_RNA) where: Base-Base interactions energy: -243.098 where: short stacking energy: -103.095 Base-Backbone interact. energy: -0.221 local terms energy: -101.830933 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -330.124759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.124759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.161103 (E_RNA) where: Base-Base interactions energy: -248.219 where: short stacking energy: -97.333 Base-Backbone interact. energy: -1.299 local terms energy: -80.642853 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -313.712697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.712697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.364713 (E_RNA) where: Base-Base interactions energy: -225.369 where: short stacking energy: -91.314 Base-Backbone interact. energy: -0.619 local terms energy: -88.376456 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -318.801600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.801600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.012811 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -90.114 Base-Backbone interact. energy: -0.825 local terms energy: -88.714920 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -306.249297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.249297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.307106 (E_RNA) where: Base-Base interactions energy: -222.810 where: short stacking energy: -90.963 Base-Backbone interact. energy: -1.340 local terms energy: -82.157994 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -299.131339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.131339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.162428 (E_RNA) where: Base-Base interactions energy: -230.819 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.965 local terms energy: -67.377972 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -17.099 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: 1 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -284.275263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.275263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.463865 (E_RNA) where: Base-Base interactions energy: -208.349 where: short stacking energy: -77.651 Base-Backbone interact. energy: -0.221 local terms energy: -75.894158 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -215.390378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.390378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.495708 (E_RNA) where: Base-Base interactions energy: -161.600 where: short stacking energy: -60.996 Base-Backbone interact. energy: 0.556 local terms energy: -58.451251 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -341.471967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.471967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.567844 (E_RNA) where: Base-Base interactions energy: -243.416 where: short stacking energy: -93.825 Base-Backbone interact. energy: -1.764 local terms energy: -96.387819 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -23.831 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: 2 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -337.147349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.147349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.192712 (E_RNA) where: Base-Base interactions energy: -235.003 where: short stacking energy: -98.124 Base-Backbone interact. energy: -0.391 local terms energy: -101.798510 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -25.622 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: 5 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -320.984457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.984457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.156910 (E_RNA) where: Base-Base interactions energy: -230.599 where: short stacking energy: -91.042 Base-Backbone interact. energy: 0.399 local terms energy: -90.956899 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -319.060419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.060419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.290552 (E_RNA) where: Base-Base interactions energy: -229.856 where: short stacking energy: -85.761 Base-Backbone interact. energy: -1.844 local terms energy: -87.590185 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -21.096 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: 3 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -301.810151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.810151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.357616 (E_RNA) where: Base-Base interactions energy: -217.019 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.399 local terms energy: -84.939804 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -293.943696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.943696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.068815 (E_RNA) where: Base-Base interactions energy: -201.860 where: short stacking energy: -83.552 Base-Backbone interact. energy: -0.473 local terms energy: -91.735835 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -21.547 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: 1 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -278.148581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.148581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.243670 (E_RNA) where: Base-Base interactions energy: -204.058 where: short stacking energy: -69.446 Base-Backbone interact. energy: -0.115 local terms energy: -74.070461 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -15.540 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -231.621274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.621274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.362944 (E_RNA) where: Base-Base interactions energy: -176.013 where: short stacking energy: -65.496 Base-Backbone interact. energy: 0.655 local terms energy: -59.004436 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -336.075150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.075150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.171956 (E_RNA) where: Base-Base interactions energy: -235.963 where: short stacking energy: -90.480 Base-Backbone interact. energy: -1.010 local terms energy: -99.198865 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -336.213684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.213684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.266295 (E_RNA) where: Base-Base interactions energy: -234.087 where: short stacking energy: -88.843 Base-Backbone interact. energy: -0.829 local terms energy: -101.350726 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -331.616365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.616365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.702548 (E_RNA) where: Base-Base interactions energy: -235.049 where: short stacking energy: -92.150 Base-Backbone interact. energy: -0.200 local terms energy: -96.453142 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -20.362 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: 263 Temperature: 1.092857 Total energy: -323.213349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.213349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.304292 (E_RNA) where: Base-Base interactions energy: -230.236 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.145 local terms energy: -92.923340 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -312.407260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.407260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.469992 (E_RNA) where: Base-Base interactions energy: -232.392 where: short stacking energy: -89.922 Base-Backbone interact. energy: -1.138 local terms energy: -78.940601 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -303.887118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.887118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.112907 (E_RNA) where: Base-Base interactions energy: -210.547 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.570 local terms energy: -92.995895 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -271.357884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.357884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.668830 (E_RNA) where: Base-Base interactions energy: -194.840 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.603 local terms energy: -76.225943 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -242.299372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.299372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.136209 (E_RNA) where: Base-Base interactions energy: -174.620 where: short stacking energy: -61.140 Base-Backbone interact. energy: -0.097 local terms energy: -71.418912 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -325.313309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.313309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.371167 (E_RNA) where: Base-Base interactions energy: -236.917 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.478 local terms energy: -87.976679 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -333.295372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.295372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.474972 (E_RNA) where: Base-Base interactions energy: -235.665 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.255 local terms energy: -97.554675 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -312.436516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.602729 (E_RNA) where: Base-Base interactions energy: -225.339 where: short stacking energy: -93.186 Base-Backbone interact. energy: 0.783 local terms energy: -88.047095 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -306.213463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.213463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.669046 (E_RNA) where: Base-Base interactions energy: -222.290 where: short stacking energy: -85.719 Base-Backbone interact. energy: 3.139 local terms energy: -87.518594 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -329.371837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.371837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.735319 (E_RNA) where: Base-Base interactions energy: -232.683 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.946 local terms energy: -96.105984 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -27.182 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -306.081958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.081958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.200850 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.764 local terms energy: -84.916368 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -23.149 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: 1 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -283.638991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.638991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.812457 (E_RNA) where: Base-Base interactions energy: -209.206 where: short stacking energy: -81.164 Base-Backbone interact. energy: -0.289 local terms energy: -74.317156 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -230.403696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.403696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.223042 (E_RNA) where: Base-Base interactions energy: -159.346 where: short stacking energy: -66.877 Base-Backbone interact. energy: 0.142 local terms energy: -75.018435 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -337.250951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.250951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.339040 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.467 local terms energy: -94.851471 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -26.974 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: 265 Temperature: 0.964286 Total energy: -330.869427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.869427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309883 (E_RNA) where: Base-Base interactions energy: -236.202 where: short stacking energy: -99.726 Base-Backbone interact. energy: -1.042 local terms energy: -95.066138 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -24.876 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -336.106746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.106746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.268427 (E_RNA) where: Base-Base interactions energy: -244.111 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.629 local terms energy: -91.528772 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -320.160283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.160283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.269615 (E_RNA) where: Base-Base interactions energy: -227.101 where: short stacking energy: -89.211 Base-Backbone interact. energy: -1.137 local terms energy: -92.031301 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -24.122 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: 3 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -323.906384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.906384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.934640 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.182 local terms energy: -92.495975 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -22.601 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -287.900420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.900420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.388278 (E_RNA) where: Base-Base interactions energy: -205.922 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.143 local terms energy: -82.323236 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -16.863 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: 6 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -291.192631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.192631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.620767 (E_RNA) where: Base-Base interactions energy: -208.617 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.889 local terms energy: -82.114757 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -221.964011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.964011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.419095 (E_RNA) where: Base-Base interactions energy: -168.211 where: short stacking energy: -64.124 Base-Backbone interact. energy: -0.599 local terms energy: -53.608509 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -347.196462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.196462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.233980 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -100.295 Base-Backbone interact. energy: 0.619 local terms energy: -103.207691 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -314.975877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.975877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.056973 (E_RNA) where: Base-Base interactions energy: -232.712 where: short stacking energy: -94.125 Base-Backbone interact. energy: -0.361 local terms energy: -81.984114 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -20.307 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: 8 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -314.052063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.052063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.149157 (E_RNA) where: Base-Base interactions energy: -226.295 where: short stacking energy: -84.501 Base-Backbone interact. energy: 0.050 local terms energy: -87.904310 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -19.869 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: 4 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -309.632306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.632306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.875673 (E_RNA) where: Base-Base interactions energy: -224.571 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.588 local terms energy: -84.717154 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -22.866 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: 266 Temperature: 1.157143 Total energy: -315.012649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.012649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.074180 (E_RNA) where: Base-Base interactions energy: -231.721 where: short stacking energy: -88.541 Base-Backbone interact. energy: -0.111 local terms energy: -83.241774 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -22.303 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: 1 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -287.739316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.739316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.783069 (E_RNA) where: Base-Base interactions energy: -216.397 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.835 local terms energy: -70.550840 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -225.606536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.606536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.800580 (E_RNA) where: Base-Base interactions energy: -165.556 where: short stacking energy: -66.996 Base-Backbone interact. energy: -0.508 local terms energy: -59.736958 where: bonds (distance) C4'-P energy: -8.311 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -11.939 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: 266 Temperature: 1.350000 Total energy: -285.232058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.232058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.379883 (E_RNA) where: Base-Base interactions energy: -200.056 where: short stacking energy: -67.659 Base-Backbone interact. energy: -0.832 local terms energy: -84.492057 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -334.442595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.442595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.537747 (E_RNA) where: Base-Base interactions energy: -238.023 where: short stacking energy: -97.380 Base-Backbone interact. energy: 0.310 local terms energy: -96.824730 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -320.421776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.421776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.550364 (E_RNA) where: Base-Base interactions energy: -230.950 where: short stacking energy: -91.605 Base-Backbone interact. energy: -0.597 local terms energy: -89.004315 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -16.721 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: 5 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -307.959880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.959880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129723 (E_RNA) where: Base-Base interactions energy: -228.519 where: short stacking energy: -86.891 Base-Backbone interact. energy: 3.067 local terms energy: -82.678300 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -19.775 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: 3 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -322.490810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.490810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.614756 (E_RNA) where: Base-Base interactions energy: -240.728 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.465 local terms energy: -81.421366 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -306.003811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.003811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.155570 (E_RNA) where: Base-Base interactions energy: -218.601 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.316 local terms energy: -87.238998 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -2.583 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -291.215751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.215751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.370408 (E_RNA) where: Base-Base interactions energy: -206.241 where: short stacking energy: -82.906 Base-Backbone interact. energy: -0.880 local terms energy: -84.250063 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -251.063358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.063358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.402116 (E_RNA) where: Base-Base interactions energy: -179.123 where: short stacking energy: -76.691 Base-Backbone interact. energy: 0.299 local terms energy: -72.578670 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -279.313200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.313200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.963063 (E_RNA) where: Base-Base interactions energy: -194.764 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.293 local terms energy: -84.905892 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -334.708324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.708324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920280 (E_RNA) where: Base-Base interactions energy: -241.345 where: short stacking energy: -100.409 Base-Backbone interact. energy: -0.556 local terms energy: -93.018437 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -323.189510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.189510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.401423 (E_RNA) where: Base-Base interactions energy: -227.795 where: short stacking energy: -87.924 Base-Backbone interact. energy: -0.590 local terms energy: -95.016748 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -307.793514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.793514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.802357 (E_RNA) where: Base-Base interactions energy: -213.878 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.975 local terms energy: -92.948702 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -18.198 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: 268 Temperature: 1.092857 Total energy: -326.184409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.184409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.305882 (E_RNA) where: Base-Base interactions energy: -239.165 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.251 local terms energy: -86.890235 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -22.791 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: 1 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -290.200919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.200919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.761480 (E_RNA) where: Base-Base interactions energy: -200.833 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.552 local terms energy: -89.376951 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -19.621 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: 4 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -294.249768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.249768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.250315 (E_RNA) where: Base-Base interactions energy: -217.715 where: short stacking energy: -87.793 Base-Backbone interact. energy: -0.307 local terms energy: -76.228423 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -276.816886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.117943 (E_RNA) where: Base-Base interactions energy: -200.244 where: short stacking energy: -71.109 Base-Backbone interact. energy: -0.273 local terms energy: -76.600693 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -256.768672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.768672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.853165 (E_RNA) where: Base-Base interactions energy: -179.584 where: short stacking energy: -67.143 Base-Backbone interact. energy: -0.649 local terms energy: -76.619556 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -333.158416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.158416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.528051 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.534 local terms energy: -100.832053 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -326.322746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.322746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.427790 (E_RNA) where: Base-Base interactions energy: -234.302 where: short stacking energy: -87.710 Base-Backbone interact. energy: -1.287 local terms energy: -90.838930 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -311.554807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.554807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.744452 (E_RNA) where: Base-Base interactions energy: -220.535 where: short stacking energy: -90.905 Base-Backbone interact. energy: -0.707 local terms energy: -90.503152 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -332.030626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.030626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.111347 (E_RNA) where: Base-Base interactions energy: -237.964 where: short stacking energy: -92.517 Base-Backbone interact. energy: 0.108 local terms energy: -94.255215 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -23.339 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: 1 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -296.767345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.767345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.940919 (E_RNA) where: Base-Base interactions energy: -215.575 where: short stacking energy: -84.902 Base-Backbone interact. energy: -1.381 local terms energy: -79.985414 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -16.653 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: 6 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -299.727942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.727942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.869532 (E_RNA) where: Base-Base interactions energy: -220.154 where: short stacking energy: -84.263 Base-Backbone interact. energy: -1.231 local terms energy: -78.484795 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -24.415 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: 269 Temperature: 1.285714 Total energy: -279.054398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.054398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.449852 (E_RNA) where: Base-Base interactions energy: -195.895 where: short stacking energy: -73.085 Base-Backbone interact. energy: -1.847 local terms energy: -81.707866 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -229.530672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.530672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.147610 (E_RNA) where: Base-Base interactions energy: -164.230 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.719 local terms energy: -65.198417 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -341.570263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.933404 (E_RNA) where: Base-Base interactions energy: -238.064 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.505 local terms energy: -103.364474 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -24.871 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -326.066819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.066819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.206722 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -90.267 Base-Backbone interact. energy: -0.953 local terms energy: -93.025037 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -329.053461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.053461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.185606 (E_RNA) where: Base-Base interactions energy: -234.158 where: short stacking energy: -91.155 Base-Backbone interact. energy: 0.985 local terms energy: -96.012798 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -24.386 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: 270 Temperature: 1.092857 Total energy: -322.425400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.425400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.666983 (E_RNA) where: Base-Base interactions energy: -229.337 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.500 local terms energy: -92.829561 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -19.780 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: 6 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -309.815452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.815452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.949579 (E_RNA) where: Base-Base interactions energy: -218.711 where: short stacking energy: -84.831 Base-Backbone interact. energy: -0.377 local terms energy: -90.862093 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -282.131200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.131200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.169986 (E_RNA) where: Base-Base interactions energy: -194.329 where: short stacking energy: -75.485 Base-Backbone interact. energy: 0.833 local terms energy: -88.674316 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -18.104 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: 270 Temperature: 1.285714 Total energy: -261.105131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.105131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.196380 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -73.266 Base-Backbone interact. energy: -0.857 local terms energy: -66.169804 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -12.975 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -246.871189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.871189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.197321 (E_RNA) where: Base-Base interactions energy: -172.376 where: short stacking energy: -64.366 Base-Backbone interact. energy: -1.623 local terms energy: -73.197891 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -343.069004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.069004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.123726 (E_RNA) where: Base-Base interactions energy: -244.940 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.547 local terms energy: -97.637031 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -26.479 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: 271 Temperature: 0.964286 Total energy: -341.777243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.777243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.786367 (E_RNA) where: Base-Base interactions energy: -238.267 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.920 local terms energy: -102.598906 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -320.234073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.234073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.416287 (E_RNA) where: Base-Base interactions energy: -237.281 where: short stacking energy: -90.118 Base-Backbone interact. energy: 0.432 local terms energy: -83.567820 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -22.617 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: 271 Temperature: 1.092857 Total energy: -306.706719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.706719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.787275 (E_RNA) where: Base-Base interactions energy: -223.989 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.354 local terms energy: -82.443703 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -304.944850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.944850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.188309 (E_RNA) where: Base-Base interactions energy: -215.998 where: short stacking energy: -89.370 Base-Backbone interact. energy: -0.537 local terms energy: -88.653199 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -277.784437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.784437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.298103 (E_RNA) where: Base-Base interactions energy: -190.881 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.965 local terms energy: -86.452218 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -258.249561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.249561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.517436 (E_RNA) where: Base-Base interactions energy: -187.931 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.341 local terms energy: -70.245197 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -12.422 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -219.447943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.447943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.417092 (E_RNA) where: Base-Base interactions energy: -158.257 where: short stacking energy: -52.385 Base-Backbone interact. energy: -0.759 local terms energy: -62.400408 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -338.618653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.618653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.699433 (E_RNA) where: Base-Base interactions energy: -237.428 where: short stacking energy: -98.332 Base-Backbone interact. energy: 0.860 local terms energy: -102.131076 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -24.929 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: 2 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -329.755769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.755769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.847932 (E_RNA) where: Base-Base interactions energy: -236.273 where: short stacking energy: -91.177 Base-Backbone interact. energy: 0.236 local terms energy: -93.810493 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -313.037259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.037259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.200760 (E_RNA) where: Base-Base interactions energy: -226.171 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.121 local terms energy: -86.909651 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -291.749407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.749407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.107122 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.370 local terms energy: -81.899512 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -298.292156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.292156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.508099 (E_RNA) where: Base-Base interactions energy: -207.815 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.424 local terms energy: -90.268866 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -279.753479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.753479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.818747 (E_RNA) where: Base-Base interactions energy: -210.764 where: short stacking energy: -74.928 Base-Backbone interact. energy: 1.528 local terms energy: -70.582821 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -268.416903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.416903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.934378 (E_RNA) where: Base-Base interactions energy: -191.783 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.206 local terms energy: -76.945267 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -242.211854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.616610 (E_RNA) where: Base-Base interactions energy: -173.533 where: short stacking energy: -67.503 Base-Backbone interact. energy: -0.024 local terms energy: -69.059787 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -335.837352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.837352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.906539 (E_RNA) where: Base-Base interactions energy: -240.868 where: short stacking energy: -100.998 Base-Backbone interact. energy: -1.247 local terms energy: -93.791075 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -21.877 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: 273 Temperature: 0.964286 Total energy: -340.709919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.709919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.759162 (E_RNA) where: Base-Base interactions energy: -250.943 where: short stacking energy: -97.914 Base-Backbone interact. energy: -0.531 local terms energy: -89.284242 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -312.657969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.657969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.944093 (E_RNA) where: Base-Base interactions energy: -235.068 where: short stacking energy: -94.608 Base-Backbone interact. energy: -0.131 local terms energy: -77.744901 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -303.888616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.888616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.231357 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -90.461 Base-Backbone interact. energy: -0.314 local terms energy: -76.354076 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -292.306958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.306958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.613182 (E_RNA) where: Base-Base interactions energy: -212.090 where: short stacking energy: -88.739 Base-Backbone interact. energy: -0.461 local terms energy: -80.062733 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -280.349600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.349600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.634961 (E_RNA) where: Base-Base interactions energy: -200.710 where: short stacking energy: -76.539 Base-Backbone interact. energy: -0.821 local terms energy: -79.104686 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -264.076176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.076176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.484827 (E_RNA) where: Base-Base interactions energy: -194.381 where: short stacking energy: -82.889 Base-Backbone interact. energy: -1.492 local terms energy: -68.611729 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -8.726 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -251.540019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.540019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.640947 (E_RNA) where: Base-Base interactions energy: -185.253 where: short stacking energy: -69.756 Base-Backbone interact. energy: -0.776 local terms energy: -65.611719 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -9.442 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -346.101318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.101318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.387856 (E_RNA) where: Base-Base interactions energy: -251.104 where: short stacking energy: -105.463 Base-Backbone interact. energy: -0.301 local terms energy: -94.983510 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -22.794 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -321.857728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.857728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.940861 (E_RNA) where: Base-Base interactions energy: -231.969 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.489 local terms energy: -89.482292 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -302.698715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.698715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.814975 (E_RNA) where: Base-Base interactions energy: -225.630 where: short stacking energy: -83.045 Base-Backbone interact. energy: -0.307 local terms energy: -76.877811 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -317.398856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.398856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.584118 (E_RNA) where: Base-Base interactions energy: -227.882 where: short stacking energy: -84.188 Base-Backbone interact. energy: -0.519 local terms energy: -89.183549 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -24.802 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: 1 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -295.078115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.078115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.158243 (E_RNA) where: Base-Base interactions energy: -212.736 where: short stacking energy: -81.108 Base-Backbone interact. energy: 2.073 local terms energy: -84.494725 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -20.395 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: 6 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -278.844491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.844491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.364419 (E_RNA) where: Base-Base interactions energy: -201.612 where: short stacking energy: -74.247 Base-Backbone interact. energy: -1.689 local terms energy: -76.063823 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -17.886 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: 4 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -280.298418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.298418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.360776 (E_RNA) where: Base-Base interactions energy: -198.226 where: short stacking energy: -73.779 Base-Backbone interact. energy: 1.094 local terms energy: -83.228941 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -18.168 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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -233.453280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.453280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.234172 (E_RNA) where: Base-Base interactions energy: -162.040 where: short stacking energy: -63.987 Base-Backbone interact. energy: -1.197 local terms energy: -72.997307 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -335.640305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.640305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.738371 (E_RNA) where: Base-Base interactions energy: -238.440 where: short stacking energy: -94.482 Base-Backbone interact. energy: -1.032 local terms energy: -96.265505 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -24.388 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: 275 Temperature: 0.964286 Total energy: -317.535019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.535019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.602264 (E_RNA) where: Base-Base interactions energy: -234.120 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.090 local terms energy: -83.393052 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -22.042 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: 8 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -320.807643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.807643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.868565 (E_RNA) where: Base-Base interactions energy: -227.005 where: short stacking energy: -85.663 Base-Backbone interact. energy: -0.309 local terms energy: -93.554554 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -22.294 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: 1 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -307.157992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.157992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.381129 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -83.512 Base-Backbone interact. energy: -0.231 local terms energy: -82.237949 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -297.791711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.791711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.372748 (E_RNA) where: Base-Base interactions energy: -224.057 where: short stacking energy: -84.950 Base-Backbone interact. energy: -1.992 local terms energy: -72.324220 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -8.835 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -292.949875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.949875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.019303 (E_RNA) where: Base-Base interactions energy: -206.025 where: short stacking energy: -81.102 Base-Backbone interact. energy: -1.116 local terms energy: -85.878423 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -21.355 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: 6 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -290.858235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.858235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.886884 (E_RNA) where: Base-Base interactions energy: -211.747 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.018 local terms energy: -79.121474 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -222.644393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.644393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.671238 (E_RNA) where: Base-Base interactions energy: -153.927 where: short stacking energy: -50.923 Base-Backbone interact. energy: 0.004 local terms energy: -68.748434 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -338.151917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.151917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.239355 (E_RNA) where: Base-Base interactions energy: -238.531 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.507 local terms energy: -99.201648 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -24.821 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: 2 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -334.602008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.602008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604805 (E_RNA) where: Base-Base interactions energy: -230.339 where: short stacking energy: -97.761 Base-Backbone interact. energy: -0.881 local terms energy: -103.384771 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -24.238 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: 276 Temperature: 1.028571 Total energy: -313.788900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.788900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.885944 (E_RNA) where: Base-Base interactions energy: -229.420 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.345 local terms energy: -84.121175 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -18.922 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: 276 Temperature: 1.092857 Total energy: -313.809853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.809853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.349954 (E_RNA) where: Base-Base interactions energy: -221.658 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.237 local terms energy: -92.455220 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -299.797619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.797619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.864074 (E_RNA) where: Base-Base interactions energy: -207.947 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.529 local terms energy: -91.388099 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -294.711845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.711845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.346617 (E_RNA) where: Base-Base interactions energy: -208.368 where: short stacking energy: -72.491 Base-Backbone interact. energy: -0.789 local terms energy: -86.189707 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -24.097 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: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -275.339892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.339892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.685130 (E_RNA) where: Base-Base interactions energy: -195.653 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.543 local terms energy: -79.488566 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -229.444450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.444450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.528554 (E_RNA) where: Base-Base interactions energy: -161.168 where: short stacking energy: -62.517 Base-Backbone interact. energy: -0.498 local terms energy: -67.862662 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -330.070640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.070640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.221391 (E_RNA) where: Base-Base interactions energy: -236.422 where: short stacking energy: -101.743 Base-Backbone interact. energy: -0.168 local terms energy: -93.630954 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -24.133 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: 277 Temperature: 0.964286 Total energy: -315.405507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.405507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.467234 (E_RNA) where: Base-Base interactions energy: -227.353 where: short stacking energy: -87.205 Base-Backbone interact. energy: 0.312 local terms energy: -88.426443 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -19.490 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: 2 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -323.776928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.776928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.939806 (E_RNA) where: Base-Base interactions energy: -227.820 where: short stacking energy: -90.375 Base-Backbone interact. energy: -0.787 local terms energy: -95.332954 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -23.702 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: 4 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -301.979685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.979685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.096972 (E_RNA) where: Base-Base interactions energy: -207.494 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.648 local terms energy: -93.954976 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -317.715581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.715581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.780026 (E_RNA) where: Base-Base interactions energy: -225.418 where: short stacking energy: -91.985 Base-Backbone interact. energy: 0.911 local terms energy: -93.272938 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -303.981065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.981065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.384473 (E_RNA) where: Base-Base interactions energy: -225.747 where: short stacking energy: -84.466 Base-Backbone interact. energy: -1.230 local terms energy: -77.407520 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -291.630314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.630314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.684924 (E_RNA) where: Base-Base interactions energy: -204.198 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.707 local terms energy: -86.780173 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -233.601672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.601672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.967322 (E_RNA) where: Base-Base interactions energy: -155.985 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.999 local terms energy: -77.982807 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -327.890622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.890622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.987396 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -93.987 Base-Backbone interact. energy: 0.328 local terms energy: -88.680566 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -23.894 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: 278 Temperature: 0.964286 Total energy: -322.762388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.762388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.850288 (E_RNA) where: Base-Base interactions energy: -229.413 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.308 local terms energy: -93.129346 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -20.319 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: 2 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -319.069562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.069562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.275681 (E_RNA) where: Base-Base interactions energy: -223.754 where: short stacking energy: -83.760 Base-Backbone interact. energy: -0.377 local terms energy: -95.144843 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -22.798 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: 4 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -303.160671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.160671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.331006 (E_RNA) where: Base-Base interactions energy: -223.002 where: short stacking energy: -84.692 Base-Backbone interact. energy: -0.657 local terms energy: -79.671614 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -299.450277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.450277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.824578 (E_RNA) where: Base-Base interactions energy: -208.260 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.863 local terms energy: -90.701901 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -286.810898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.810898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.051670 (E_RNA) where: Base-Base interactions energy: -206.468 where: short stacking energy: -75.674 Base-Backbone interact. energy: 1.152 local terms energy: -81.734991 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -16.249 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: 6 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -283.609747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.609747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.664424 (E_RNA) where: Base-Base interactions energy: -204.174 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.195 local terms energy: -79.295541 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -18.538 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: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -239.040558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.040558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.689980 (E_RNA) where: Base-Base interactions energy: -164.719 where: short stacking energy: -62.381 Base-Backbone interact. energy: 2.744 local terms energy: -77.714485 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -9.005 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -333.894958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.894958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.041964 (E_RNA) where: Base-Base interactions energy: -236.348 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.159 local terms energy: -97.535415 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -330.151322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.151322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.267343 (E_RNA) where: Base-Base interactions energy: -233.252 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.136 local terms energy: -96.879632 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -317.234588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.234588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.387691 (E_RNA) where: Base-Base interactions energy: -228.442 where: short stacking energy: -85.534 Base-Backbone interact. energy: 0.144 local terms energy: -89.089175 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -300.629533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.629533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.753923 (E_RNA) where: Base-Base interactions energy: -219.692 where: short stacking energy: -83.594 Base-Backbone interact. energy: 0.664 local terms energy: -81.726152 where: bonds (distance) C4'-P energy: -8.701 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -299.599309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.599309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.803972 (E_RNA) where: Base-Base interactions energy: -210.002 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.811 local terms energy: -88.990986 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -289.068510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.068510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.273922 (E_RNA) where: Base-Base interactions energy: -197.274 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.576 local terms energy: -91.424522 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -280.431981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.431981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.431981 (E_RNA) where: Base-Base interactions energy: -212.630 where: short stacking energy: -74.697 Base-Backbone interact. energy: -0.493 local terms energy: -67.308586 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -236.299619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.299619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.486461 (E_RNA) where: Base-Base interactions energy: -164.812 where: short stacking energy: -61.400 Base-Backbone interact. energy: -1.166 local terms energy: -70.508094 where: bonds (distance) C4'-P energy: -9.305 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -333.398271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.398271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.617248 (E_RNA) where: Base-Base interactions energy: -233.374 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.803 local terms energy: -99.440070 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -24.027 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -332.402768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.402768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.443740 (E_RNA) where: Base-Base interactions energy: -242.193 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.340 local terms energy: -89.910684 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -323.319706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.319706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411452 (E_RNA) where: Base-Base interactions energy: -238.589 where: short stacking energy: -96.246 Base-Backbone interact. energy: -0.210 local terms energy: -84.612904 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -312.064401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.064401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.142892 (E_RNA) where: Base-Base interactions energy: -222.902 where: short stacking energy: -89.076 Base-Backbone interact. energy: -0.401 local terms energy: -88.840768 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -310.756620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.756620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.016250 (E_RNA) where: Base-Base interactions energy: -215.262 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.513 local terms energy: -95.241037 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -281.806959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.806959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.925469 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -70.042 Base-Backbone interact. energy: -0.923 local terms energy: -73.493750 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -12.830 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: 8 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -282.095820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.095820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.179520 (E_RNA) where: Base-Base interactions energy: -208.822 where: short stacking energy: -76.502 Base-Backbone interact. energy: -0.411 local terms energy: -72.947291 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -242.099157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.099157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.580056 (E_RNA) where: Base-Base interactions energy: -159.368 where: short stacking energy: -68.815 Base-Backbone interact. energy: -0.013 local terms energy: -83.199675 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -329.135518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.135518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.209599 (E_RNA) where: Base-Base interactions energy: -240.863 where: short stacking energy: -101.135 Base-Backbone interact. energy: -0.166 local terms energy: -88.180581 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -21.452 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: 3 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -324.767472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.767472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.795223 (E_RNA) where: Base-Base interactions energy: -234.225 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.626 local terms energy: -89.944547 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -19.458 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: 281 Temperature: 1.028571 Total energy: -316.988526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.988526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.090119 (E_RNA) where: Base-Base interactions energy: -231.047 where: short stacking energy: -87.888 Base-Backbone interact. energy: 0.850 local terms energy: -86.893175 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -305.559546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.559546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.612689 (E_RNA) where: Base-Base interactions energy: -221.920 where: short stacking energy: -89.436 Base-Backbone interact. energy: -0.726 local terms energy: -82.966666 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -291.902128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.902128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.928095 (E_RNA) where: Base-Base interactions energy: -214.212 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.470 local terms energy: -77.246610 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -318.279104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.279104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.374584 (E_RNA) where: Base-Base interactions energy: -233.457 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.209 local terms energy: -84.708512 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -25.856 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: 281 Temperature: 1.285714 Total energy: -275.200110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.200110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.401126 (E_RNA) where: Base-Base interactions energy: -193.094 where: short stacking energy: -74.604 Base-Backbone interact. energy: -0.096 local terms energy: -82.211122 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -229.645420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.645420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.688145 (E_RNA) where: Base-Base interactions energy: -172.659 where: short stacking energy: -60.492 Base-Backbone interact. energy: 1.239 local terms energy: -58.268048 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -343.349849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.349849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.401840 (E_RNA) where: Base-Base interactions energy: -246.744 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.252 local terms energy: -96.405532 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -321.129124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.129124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.137034 (E_RNA) where: Base-Base interactions energy: -228.545 where: short stacking energy: -90.792 Base-Backbone interact. energy: -0.285 local terms energy: -92.307527 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -331.711475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.711475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.882190 (E_RNA) where: Base-Base interactions energy: -238.557 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.631 local terms energy: -92.694234 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -305.517288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.517288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.548756 (E_RNA) where: Base-Base interactions energy: -215.427 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.321 local terms energy: -89.800335 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -317.578724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.578724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.838213 (E_RNA) where: Base-Base interactions energy: -236.529 where: short stacking energy: -101.097 Base-Backbone interact. energy: 3.791 local terms energy: -85.100597 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -22.923 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: 1 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -287.542120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.542120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.804549 (E_RNA) where: Base-Base interactions energy: -200.180 where: short stacking energy: -76.670 Base-Backbone interact. energy: -0.289 local terms energy: -87.335910 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -257.794836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.794836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.880143 (E_RNA) where: Base-Base interactions energy: -179.240 where: short stacking energy: -69.981 Base-Backbone interact. energy: -1.362 local terms energy: -77.278010 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -261.859234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.859234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.076153 (E_RNA) where: Base-Base interactions energy: -184.224 where: short stacking energy: -69.062 Base-Backbone interact. energy: -0.205 local terms energy: -77.646738 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -344.869802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.869802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.941893 (E_RNA) where: Base-Base interactions energy: -246.839 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.224 local terms energy: -97.878783 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -333.317731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.317731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.474401 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -89.645 Base-Backbone interact. energy: 0.586 local terms energy: -87.408442 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -21.912 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: 283 Temperature: 1.028571 Total energy: -314.764709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.764709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.898833 (E_RNA) where: Base-Base interactions energy: -223.561 where: short stacking energy: -91.998 Base-Backbone interact. energy: -0.349 local terms energy: -90.988473 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -317.788829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.788829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.922091 (E_RNA) where: Base-Base interactions energy: -221.537 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.560 local terms energy: -95.824544 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -315.558143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.558143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.808743 (E_RNA) where: Base-Base interactions energy: -219.562 where: short stacking energy: -82.966 Base-Backbone interact. energy: -0.434 local terms energy: -95.813343 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -291.770922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.770922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.058408 (E_RNA) where: Base-Base interactions energy: -206.729 where: short stacking energy: -81.144 Base-Backbone interact. energy: 0.735 local terms energy: -86.064768 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -253.329358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.329358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.407503 (E_RNA) where: Base-Base interactions energy: -184.409 where: short stacking energy: -79.193 Base-Backbone interact. energy: 0.195 local terms energy: -69.193952 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -9.479 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -17.435 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: 283 Temperature: 1.350000 Total energy: -274.134960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.134960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.887664 (E_RNA) where: Base-Base interactions energy: -197.303 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.363 local terms energy: -77.221933 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -14.894 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -331.289892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.289892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.304973 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -90.880 Base-Backbone interact. energy: 0.912 local terms energy: -91.682672 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -23.509 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: 284 Temperature: 0.964286 Total energy: -325.643559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.643559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.660435 (E_RNA) where: Base-Base interactions energy: -232.344 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.519 local terms energy: -92.797587 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -318.869424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.869424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.114952 (E_RNA) where: Base-Base interactions energy: -226.975 where: short stacking energy: -89.635 Base-Backbone interact. energy: -0.560 local terms energy: -91.579567 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -317.639101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.639101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.787219 (E_RNA) where: Base-Base interactions energy: -233.705 where: short stacking energy: -91.697 Base-Backbone interact. energy: -1.434 local terms energy: -82.647764 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -20.991 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: 1 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -302.212137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.212137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.356902 (E_RNA) where: Base-Base interactions energy: -216.478 where: short stacking energy: -81.893 Base-Backbone interact. energy: 0.261 local terms energy: -86.139183 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -18.043 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: 8 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -319.474629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.474629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.696066 (E_RNA) where: Base-Base interactions energy: -225.173 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.670 local terms energy: -93.853381 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -258.257493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.257493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.379844 (E_RNA) where: Base-Base interactions energy: -182.040 where: short stacking energy: -77.254 Base-Backbone interact. energy: 0.151 local terms energy: -76.490931 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -16.507 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -260.653845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.653845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.790218 (E_RNA) where: Base-Base interactions energy: -176.174 where: short stacking energy: -72.251 Base-Backbone interact. energy: 0.424 local terms energy: -85.040565 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -340.083453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.083453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.111152 (E_RNA) where: Base-Base interactions energy: -246.366 where: short stacking energy: -95.659 Base-Backbone interact. energy: 0.326 local terms energy: -94.071214 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -322.366239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.366239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.544272 (E_RNA) where: Base-Base interactions energy: -227.006 where: short stacking energy: -89.146 Base-Backbone interact. energy: -0.959 local terms energy: -94.579843 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -325.784088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.784088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.943033 (E_RNA) where: Base-Base interactions energy: -238.152 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.956 local terms energy: -86.834312 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -289.366342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.366342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.767873 (E_RNA) where: Base-Base interactions energy: -205.649 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.702 local terms energy: -83.417007 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -18.358 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -309.254996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.254996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.278639 (E_RNA) where: Base-Base interactions energy: -221.811 where: short stacking energy: -91.603 Base-Backbone interact. energy: 2.191 local terms energy: -89.658247 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -310.553748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.553748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.842591 (E_RNA) where: Base-Base interactions energy: -230.992 where: short stacking energy: -96.690 Base-Backbone interact. energy: -1.033 local terms energy: -78.817725 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -21.786 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: 6 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -273.224510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.224510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.026192 (E_RNA) where: Base-Base interactions energy: -192.715 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.783 local terms energy: -80.527821 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -251.798737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.798737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.122012 (E_RNA) where: Base-Base interactions energy: -183.594 where: short stacking energy: -69.152 Base-Backbone interact. energy: -1.052 local terms energy: -67.475947 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -353.809699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.809699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.862534 (E_RNA) where: Base-Base interactions energy: -261.001 where: short stacking energy: -103.644 Base-Backbone interact. energy: 0.655 local terms energy: -93.516248 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -312.870694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.870694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.950148 (E_RNA) where: Base-Base interactions energy: -224.416 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.416 local terms energy: -88.118768 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -20.560 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: 286 Temperature: 1.028571 Total energy: -324.504815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.504815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.640686 (E_RNA) where: Base-Base interactions energy: -228.278 where: short stacking energy: -93.113 Base-Backbone interact. energy: -1.691 local terms energy: -94.672159 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -22.975 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: 286 Temperature: 1.092857 Total energy: -289.686298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.686298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.798886 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -69.603 Base-Backbone interact. energy: -0.379 local terms energy: -87.983237 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -18.135 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: 8 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -298.275505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.275505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.296955 (E_RNA) where: Base-Base interactions energy: -212.491 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.504 local terms energy: -85.301867 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -18.034 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: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -297.202105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.202105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.602723 (E_RNA) where: Base-Base interactions energy: -204.599 where: short stacking energy: -75.619 Base-Backbone interact. energy: -0.914 local terms energy: -92.089782 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -22.213 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: 7 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -263.717074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.717074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.907871 (E_RNA) where: Base-Base interactions energy: -191.364 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.465 local terms energy: -72.078859 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -16.305 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: 286 Temperature: 1.350000 Total energy: -266.608497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.608497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.870431 (E_RNA) where: Base-Base interactions energy: -191.033 where: short stacking energy: -81.326 Base-Backbone interact. energy: 3.321 local terms energy: -79.158613 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -13.559 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -343.342021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.342021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.394637 (E_RNA) where: Base-Base interactions energy: -252.411 where: short stacking energy: -99.671 Base-Backbone interact. energy: 1.074 local terms energy: -92.058399 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -21.826 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: 287 Temperature: 0.964286 Total energy: -321.333265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.333265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.453679 (E_RNA) where: Base-Base interactions energy: -224.198 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.578 local terms energy: -96.677112 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -311.243059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.243059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.608441 (E_RNA) where: Base-Base interactions energy: -212.511 where: short stacking energy: -77.620 Base-Backbone interact. energy: -1.294 local terms energy: -97.802663 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -302.430091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.430091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.650778 (E_RNA) where: Base-Base interactions energy: -212.190 where: short stacking energy: -79.202 Base-Backbone interact. energy: -0.719 local terms energy: -89.741958 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -16.349 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: 287 Temperature: 1.157143 Total energy: -296.493854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.493854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.613375 (E_RNA) where: Base-Base interactions energy: -215.003 where: short stacking energy: -77.164 Base-Backbone interact. energy: 0.377 local terms energy: -81.987009 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -292.781285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.781285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.333742 (E_RNA) where: Base-Base interactions energy: -217.411 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.362 local terms energy: -75.560059 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -254.042004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.042004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.335406 (E_RNA) where: Base-Base interactions energy: -194.402 where: short stacking energy: -79.360 Base-Backbone interact. energy: 0.996 local terms energy: -60.928564 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: 0.184 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -247.845106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.845106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.021761 (E_RNA) where: Base-Base interactions energy: -188.697 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.575 local terms energy: -58.750330 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -340.488032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.488032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.554482 (E_RNA) where: Base-Base interactions energy: -250.107 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.373 local terms energy: -90.074035 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -325.231656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.231656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.231656 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -89.451 Base-Backbone interact. energy: -0.307 local terms energy: -87.329816 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -24.642 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -305.753075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.753075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.300870 (E_RNA) where: Base-Base interactions energy: -219.648 where: short stacking energy: -81.887 Base-Backbone interact. energy: -0.701 local terms energy: -85.951488 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -306.774699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.774699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948415 (E_RNA) where: Base-Base interactions energy: -221.884 where: short stacking energy: -79.507 Base-Backbone interact. energy: -0.321 local terms energy: -84.742477 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -302.525181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.525181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.784768 (E_RNA) where: Base-Base interactions energy: -221.905 where: short stacking energy: -82.534 Base-Backbone interact. energy: 0.303 local terms energy: -81.182784 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -281.906448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.906448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.161063 (E_RNA) where: Base-Base interactions energy: -205.238 where: short stacking energy: -77.670 Base-Backbone interact. energy: -1.998 local terms energy: -74.925791 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -16.317 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: 6 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -261.202292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.202292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.282757 (E_RNA) where: Base-Base interactions energy: -197.508 where: short stacking energy: -65.863 Base-Backbone interact. energy: 0.725 local terms energy: -64.500053 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -236.218721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.218721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.570629 (E_RNA) where: Base-Base interactions energy: -167.750 where: short stacking energy: -65.912 Base-Backbone interact. energy: 0.257 local terms energy: -69.077415 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -340.519639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.519639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.579303 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.600 local terms energy: -95.337538 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -20.795 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: 289 Temperature: 0.964286 Total energy: -317.792884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.792884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.860575 (E_RNA) where: Base-Base interactions energy: -226.420 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.475 local terms energy: -90.966007 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -329.137411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.137411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.156251 (E_RNA) where: Base-Base interactions energy: -225.973 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.362 local terms energy: -102.820937 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -302.590078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.590078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.690507 (E_RNA) where: Base-Base interactions energy: -211.366 where: short stacking energy: -78.737 Base-Backbone interact. energy: -0.685 local terms energy: -90.639425 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -324.012399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.012399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.153816 (E_RNA) where: Base-Base interactions energy: -227.248 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.869 local terms energy: -96.036893 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -23.319 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: 6 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -292.109909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.109909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.397401 (E_RNA) where: Base-Base interactions energy: -216.327 where: short stacking energy: -81.704 Base-Backbone interact. energy: -0.432 local terms energy: -75.637838 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -15.273 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: 2 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -274.801556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.801556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.955945 (E_RNA) where: Base-Base interactions energy: -201.779 where: short stacking energy: -78.259 Base-Backbone interact. energy: -0.291 local terms energy: -72.886468 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -19.016 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: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -234.524563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.524563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.793350 (E_RNA) where: Base-Base interactions energy: -173.432 where: short stacking energy: -74.900 Base-Backbone interact. energy: 1.693 local terms energy: -63.054247 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -328.630804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.630804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686498 (E_RNA) where: Base-Base interactions energy: -243.090 where: short stacking energy: -92.162 Base-Backbone interact. energy: -1.045 local terms energy: -84.550875 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -333.497567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.497567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.647112 (E_RNA) where: Base-Base interactions energy: -242.565 where: short stacking energy: -85.824 Base-Backbone interact. energy: -0.213 local terms energy: -90.868812 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -298.312993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.312993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.652168 (E_RNA) where: Base-Base interactions energy: -207.275 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.853 local terms energy: -90.523623 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -321.690030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.690030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.992802 (E_RNA) where: Base-Base interactions energy: -225.750 where: short stacking energy: -86.778 Base-Backbone interact. energy: 0.352 local terms energy: -96.594070 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -308.372094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.372094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.748523 (E_RNA) where: Base-Base interactions energy: -222.133 where: short stacking energy: -79.274 Base-Backbone interact. energy: -0.503 local terms energy: -86.112757 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -265.331338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.331338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.356943 (E_RNA) where: Base-Base interactions energy: -187.480 where: short stacking energy: -68.803 Base-Backbone interact. energy: -1.154 local terms energy: -76.723139 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -265.226890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.226890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.541188 (E_RNA) where: Base-Base interactions energy: -193.574 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.423 local terms energy: -71.543920 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -231.255569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.255569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.462015 (E_RNA) where: Base-Base interactions energy: -173.901 where: short stacking energy: -64.435 Base-Backbone interact. energy: 2.765 local terms energy: -60.325698 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -12.967 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: 291 Temperature: 0.900000 Total energy: -335.828192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.828192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.924518 (E_RNA) where: Base-Base interactions energy: -243.069 where: short stacking energy: -96.338 Base-Backbone interact. energy: -0.919 local terms energy: -91.937021 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -20.912 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: 4 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -300.588446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.588446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.768043 (E_RNA) where: Base-Base interactions energy: -218.597 where: short stacking energy: -81.334 Base-Backbone interact. energy: -1.495 local terms energy: -80.676276 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -327.700631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.700631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.735931 (E_RNA) where: Base-Base interactions energy: -240.084 where: short stacking energy: -83.256 Base-Backbone interact. energy: 0.462 local terms energy: -88.114337 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -316.470888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.470888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.501727 (E_RNA) where: Base-Base interactions energy: -225.131 where: short stacking energy: -89.131 Base-Backbone interact. energy: 0.072 local terms energy: -91.443021 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -22.180 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: 3 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -299.805126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.805126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.870751 (E_RNA) where: Base-Base interactions energy: -209.618 where: short stacking energy: -80.910 Base-Backbone interact. energy: 0.558 local terms energy: -90.810193 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -261.034018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.034018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.406565 (E_RNA) where: Base-Base interactions energy: -191.687 where: short stacking energy: -60.223 Base-Backbone interact. energy: 0.352 local terms energy: -70.071329 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -271.795345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.795345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.307500 (E_RNA) where: Base-Base interactions energy: -200.949 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.933 local terms energy: -70.425402 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -234.896790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.896790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.361494 (E_RNA) where: Base-Base interactions energy: -160.578 where: short stacking energy: -62.157 Base-Backbone interact. energy: -0.087 local terms energy: -74.696257 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -339.043378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.043378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.043378 (E_RNA) where: Base-Base interactions energy: -245.392 where: short stacking energy: -96.835 Base-Backbone interact. energy: -2.234 local terms energy: -91.416959 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -319.259578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.259578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.376421 (E_RNA) where: Base-Base interactions energy: -224.342 where: short stacking energy: -92.420 Base-Backbone interact. energy: -0.814 local terms energy: -94.219721 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -23.651 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: 1 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -321.802496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.802496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.928366 (E_RNA) where: Base-Base interactions energy: -229.023 where: short stacking energy: -84.130 Base-Backbone interact. energy: -0.746 local terms energy: -92.159772 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -21.177 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: 5 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -321.784797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.784797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.888452 (E_RNA) where: Base-Base interactions energy: -224.949 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.780 local terms energy: -96.159924 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -23.540 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: 3 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -312.652640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.652640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.833159 (E_RNA) where: Base-Base interactions energy: -217.149 where: short stacking energy: -80.409 Base-Backbone interact. energy: 0.437 local terms energy: -96.120684 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -22.094 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: 6 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -291.997180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.997180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.025088 (E_RNA) where: Base-Base interactions energy: -210.009 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.304 local terms energy: -81.712104 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -289.108283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.108283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.221470 (E_RNA) where: Base-Base interactions energy: -205.891 where: short stacking energy: -81.638 Base-Backbone interact. energy: -0.285 local terms energy: -83.046050 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -230.081465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.081465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.357029 (E_RNA) where: Base-Base interactions energy: -166.653 where: short stacking energy: -72.446 Base-Backbone interact. energy: 0.301 local terms energy: -64.005108 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -338.544093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.544093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.598262 (E_RNA) where: Base-Base interactions energy: -242.514 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.534 local terms energy: -95.550377 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -328.940806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.940806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.940806 (E_RNA) where: Base-Base interactions energy: -237.461 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.427 local terms energy: -91.052496 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.028571 Total energy: -307.175819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.175819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.269558 (E_RNA) where: Base-Base interactions energy: -215.892 where: short stacking energy: -88.364 Base-Backbone interact. energy: -0.064 local terms energy: -91.313420 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -19.061 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: 3 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -313.529610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.529610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.529610 (E_RNA) where: Base-Base interactions energy: -221.596 where: short stacking energy: -87.897 Base-Backbone interact. energy: -0.489 local terms energy: -91.444900 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -310.730809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.730809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.894805 (E_RNA) where: Base-Base interactions energy: -224.947 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.700 local terms energy: -85.248534 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -285.857988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.857988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.949312 (E_RNA) where: Base-Base interactions energy: -205.240 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.190 local terms energy: -80.519620 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -287.355635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.355635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427175 (E_RNA) where: Base-Base interactions energy: -215.482 where: short stacking energy: -77.642 Base-Backbone interact. energy: 0.871 local terms energy: -72.816037 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -11.524 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: 293 Temperature: 1.350000 Total energy: -235.512218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.512218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.866231 (E_RNA) where: Base-Base interactions energy: -159.705 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.221 local terms energy: -75.940309 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -14.468 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: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -325.148236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.148236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.200890 (E_RNA) where: Base-Base interactions energy: -231.913 where: short stacking energy: -94.548 Base-Backbone interact. energy: -0.276 local terms energy: -93.012473 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -23.299 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: 294 Temperature: 0.964286 Total energy: -322.828216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.828216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.992341 (E_RNA) where: Base-Base interactions energy: -229.136 where: short stacking energy: -85.128 Base-Backbone interact. energy: 0.734 local terms energy: -94.590829 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -327.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.505820 (E_RNA) where: Base-Base interactions energy: -234.546 where: short stacking energy: -81.314 Base-Backbone interact. energy: -0.646 local terms energy: -92.314592 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -295.622478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.622478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.965890 (E_RNA) where: Base-Base interactions energy: -215.549 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.434 local terms energy: -79.982444 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -305.777540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.777540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.022435 (E_RNA) where: Base-Base interactions energy: -209.647 where: short stacking energy: -74.721 Base-Backbone interact. energy: -0.616 local terms energy: -95.759870 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -20.475 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: 294 Temperature: 1.221429 Total energy: -297.102727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.102727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.150012 (E_RNA) where: Base-Base interactions energy: -217.614 where: short stacking energy: -77.874 Base-Backbone interact. energy: -0.822 local terms energy: -78.714136 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -21.007 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: 6 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -271.730721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.730721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.876862 (E_RNA) where: Base-Base interactions energy: -188.757 where: short stacking energy: -69.734 Base-Backbone interact. energy: -0.437 local terms energy: -82.682330 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -248.779664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.779664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.931420 (E_RNA) where: Base-Base interactions energy: -180.763 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.333 local terms energy: -67.835317 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -12.809 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -334.874133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.874133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.900148 (E_RNA) where: Base-Base interactions energy: -235.993 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.574 local terms energy: -98.333108 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -25.209 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: 295 Temperature: 0.964286 Total energy: -335.593806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.593806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.689586 (E_RNA) where: Base-Base interactions energy: -243.267 where: short stacking energy: -99.746 Base-Backbone interact. energy: -1.070 local terms energy: -91.351759 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -24.651 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: 3 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -329.394344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.394344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.618944 (E_RNA) where: Base-Base interactions energy: -230.745 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.709 local terms energy: -98.165704 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -24.083 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: 295 Temperature: 1.092857 Total energy: -303.304401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.304401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.304401 (E_RNA) where: Base-Base interactions energy: -222.811 where: short stacking energy: -80.742 Base-Backbone interact. energy: 0.762 local terms energy: -81.255778 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.157143 Total energy: -295.364764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.364764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.678052 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -83.937 Base-Backbone interact. energy: -0.281 local terms energy: -87.653221 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -299.694763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.694763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.881251 (E_RNA) where: Base-Base interactions energy: -212.369 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.103 local terms energy: -87.409263 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -23.198 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: 295 Temperature: 1.285714 Total energy: -260.782431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.970084 (E_RNA) where: Base-Base interactions energy: -182.519 where: short stacking energy: -72.911 Base-Backbone interact. energy: -0.499 local terms energy: -77.952127 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -252.649297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.649297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.713971 (E_RNA) where: Base-Base interactions energy: -180.361 where: short stacking energy: -68.447 Base-Backbone interact. energy: 0.018 local terms energy: -72.370770 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -334.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.853728 (E_RNA) where: Base-Base interactions energy: -244.222 where: short stacking energy: -95.963 Base-Backbone interact. energy: -1.545 local terms energy: -89.086653 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -328.487156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.487156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.498752 (E_RNA) where: Base-Base interactions energy: -235.371 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.296 local terms energy: -92.832359 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -26.388 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: 296 Temperature: 1.028571 Total energy: -308.778384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.778384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.807197 (E_RNA) where: Base-Base interactions energy: -227.783 where: short stacking energy: -85.899 Base-Backbone interact. energy: -0.988 local terms energy: -80.036401 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -320.445144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.445144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.734261 (E_RNA) where: Base-Base interactions energy: -231.518 where: short stacking energy: -93.818 Base-Backbone interact. energy: -0.715 local terms energy: -88.502158 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -314.301226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.301226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.338528 (E_RNA) where: Base-Base interactions energy: -227.211 where: short stacking energy: -89.932 Base-Backbone interact. energy: -0.351 local terms energy: -86.777161 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -19.900 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: 4 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -294.021522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.021522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.104894 (E_RNA) where: Base-Base interactions energy: -210.374 where: short stacking energy: -78.436 Base-Backbone interact. energy: -0.405 local terms energy: -83.325794 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -261.725225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.725225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.852300 (E_RNA) where: Base-Base interactions energy: -188.328 where: short stacking energy: -67.137 Base-Backbone interact. energy: -0.275 local terms energy: -73.249495 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -14.850 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -220.684127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.684127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.385180 (E_RNA) where: Base-Base interactions energy: -154.421 where: short stacking energy: -49.081 Base-Backbone interact. energy: 1.411 local terms energy: -68.375187 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -7.300 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -339.504765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.504765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.574070 (E_RNA) where: Base-Base interactions energy: -243.994 where: short stacking energy: -100.036 Base-Backbone interact. energy: -1.125 local terms energy: -94.454218 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -25.783 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: 5 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -316.493659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.493659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.617199 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -85.290 Base-Backbone interact. energy: -0.672 local terms energy: -85.817480 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -18.683 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: 297 Temperature: 1.028571 Total energy: -314.093520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.093520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.369726 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -90.509 Base-Backbone interact. energy: 0.807 local terms energy: -85.991266 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -22.857 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: 2 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -307.419112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.419112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.531543 (E_RNA) where: Base-Base interactions energy: -221.404 where: short stacking energy: -89.250 Base-Backbone interact. energy: -0.304 local terms energy: -85.823854 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -19.484 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: 297 Temperature: 1.157143 Total energy: -312.697123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.697123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.992892 (E_RNA) where: Base-Base interactions energy: -220.665 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.387 local terms energy: -91.941324 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -21.918 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: 297 Temperature: 1.221429 Total energy: -280.831309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.831309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.864855 (E_RNA) where: Base-Base interactions energy: -208.055 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.593 local terms energy: -72.217092 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -13.338 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: 4 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -280.670316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.670316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.273758 (E_RNA) where: Base-Base interactions energy: -202.093 where: short stacking energy: -78.613 Base-Backbone interact. energy: 0.198 local terms energy: -79.378037 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -240.887105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.887105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.158071 (E_RNA) where: Base-Base interactions energy: -171.776 where: short stacking energy: -68.923 Base-Backbone interact. energy: -0.237 local terms energy: -69.145322 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -332.511474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.511474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.743639 (E_RNA) where: Base-Base interactions energy: -235.131 where: short stacking energy: -88.873 Base-Backbone interact. energy: -0.719 local terms energy: -96.893078 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -313.370193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.370193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.537082 (E_RNA) where: Base-Base interactions energy: -229.129 where: short stacking energy: -82.932 Base-Backbone interact. energy: -0.837 local terms energy: -83.571227 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -19.636 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: 298 Temperature: 1.028571 Total energy: -320.351499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.351499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.410861 (E_RNA) where: Base-Base interactions energy: -224.755 where: short stacking energy: -86.689 Base-Backbone interact. energy: -1.059 local terms energy: -94.597316 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -296.440811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.440811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.705670 (E_RNA) where: Base-Base interactions energy: -215.239 where: short stacking energy: -78.332 Base-Backbone interact. energy: 0.297 local terms energy: -81.763259 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -20.781 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: 3 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -314.967945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.967945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.538864 (E_RNA) where: Base-Base interactions energy: -220.022 where: short stacking energy: -91.313 Base-Backbone interact. energy: -0.460 local terms energy: -95.056174 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -273.845500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.845500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.989611 (E_RNA) where: Base-Base interactions energy: -190.090 where: short stacking energy: -76.211 Base-Backbone interact. energy: -0.258 local terms energy: -83.641165 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -238.792663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.792663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.346452 (E_RNA) where: Base-Base interactions energy: -170.370 where: short stacking energy: -68.795 Base-Backbone interact. energy: 4.646 local terms energy: -73.623259 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -14.034 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -268.778420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.778420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.923753 (E_RNA) where: Base-Base interactions energy: -196.414 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.233 local terms energy: -72.276962 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -342.105719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.105719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.338174 (E_RNA) where: Base-Base interactions energy: -243.047 where: short stacking energy: -103.077 Base-Backbone interact. energy: -0.599 local terms energy: -98.692418 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -313.343878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.343878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.420528 (E_RNA) where: Base-Base interactions energy: -225.902 where: short stacking energy: -87.519 Base-Backbone interact. energy: -0.631 local terms energy: -86.887775 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -18.898 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: 299 Temperature: 1.028571 Total energy: -306.817134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.817134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948456 (E_RNA) where: Base-Base interactions energy: -224.577 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.803 local terms energy: -81.569028 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -20.730 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: 3 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -306.277694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.277694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.330614 (E_RNA) where: Base-Base interactions energy: -222.810 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.534 local terms energy: -82.986142 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -24.035 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: 299 Temperature: 1.157143 Total energy: -297.184245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.184245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.328424 (E_RNA) where: Base-Base interactions energy: -219.540 where: short stacking energy: -86.353 Base-Backbone interact. energy: 0.318 local terms energy: -78.106856 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -19.800 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: 299 Temperature: 1.221429 Total energy: -279.884993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.884993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.278482 (E_RNA) where: Base-Base interactions energy: -194.640 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.588 local terms energy: -85.049984 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -17.620 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: 7 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -245.229379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.229379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.652230 (E_RNA) where: Base-Base interactions energy: -179.327 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.168 local terms energy: -66.157082 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -13.887 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -285.220068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.220068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.283960 (E_RNA) where: Base-Base interactions energy: -203.130 where: short stacking energy: -77.999 Base-Backbone interact. energy: -0.982 local terms energy: -81.172262 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -342.539568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.539568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.573450 (E_RNA) where: Base-Base interactions energy: -252.040 where: short stacking energy: -100.553 Base-Backbone interact. energy: -1.525 local terms energy: -89.008293 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -328.283598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.283598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.345927 (E_RNA) where: Base-Base interactions energy: -234.016 where: short stacking energy: -92.720 Base-Backbone interact. energy: -1.027 local terms energy: -93.302862 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.028 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: 3 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -330.585804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.585804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.643266 (E_RNA) where: Base-Base interactions energy: -243.342 where: short stacking energy: -98.501 Base-Backbone interact. energy: -0.894 local terms energy: -86.407157 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -25.419 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: 300 Temperature: 1.092857 Total energy: -303.951129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.951129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.025639 (E_RNA) where: Base-Base interactions energy: -220.175 where: short stacking energy: -83.947 Base-Backbone interact. energy: -1.427 local terms energy: -82.423839 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -18.214 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: 300 Temperature: 1.157143 Total energy: -288.828196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.828196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.008527 (E_RNA) where: Base-Base interactions energy: -209.092 where: short stacking energy: -72.385 Base-Backbone interact. energy: -0.752 local terms energy: -79.164384 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -14.610 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: 300 Temperature: 1.221429 Total energy: -295.522789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.522789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.997546 (E_RNA) where: Base-Base interactions energy: -219.963 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.263 local terms energy: -75.771406 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -268.386047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.386047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.491881 (E_RNA) where: Base-Base interactions energy: -196.937 where: short stacking energy: -65.803 Base-Backbone interact. energy: -0.124 local terms energy: -71.430931 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -224.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.531021 (E_RNA) where: Base-Base interactions energy: -161.194 where: short stacking energy: -58.098 Base-Backbone interact. energy: 0.020 local terms energy: -63.356908 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -340.391553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.391553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.532885 (E_RNA) where: Base-Base interactions energy: -250.460 where: short stacking energy: -97.686 Base-Backbone interact. energy: -1.344 local terms energy: -88.728382 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -23.678 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: 301 Temperature: 0.964286 Total energy: -328.444949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.444949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.527751 (E_RNA) where: Base-Base interactions energy: -236.633 where: short stacking energy: -92.735 Base-Backbone interact. energy: -0.352 local terms energy: -91.543227 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -24.942 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: 1 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -331.200848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.323492 (E_RNA) where: Base-Base interactions energy: -232.112 where: short stacking energy: -94.590 Base-Backbone interact. energy: -0.932 local terms energy: -98.279665 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -25.176 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: 6 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -304.651955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.651955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.699927 (E_RNA) where: Base-Base interactions energy: -211.836 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.294 local terms energy: -92.569969 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -18.792 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: 5 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -308.545356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.545356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.574978 (E_RNA) where: Base-Base interactions energy: -230.041 where: short stacking energy: -86.108 Base-Backbone interact. energy: -0.235 local terms energy: -78.299796 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -299.839696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.839696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.854227 (E_RNA) where: Base-Base interactions energy: -219.207 where: short stacking energy: -93.367 Base-Backbone interact. energy: -0.359 local terms energy: -80.288950 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -267.712839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.712839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.932933 (E_RNA) where: Base-Base interactions energy: -183.191 where: short stacking energy: -65.961 Base-Backbone interact. energy: -1.225 local terms energy: -83.517209 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -214.165863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.165863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.870386 (E_RNA) where: Base-Base interactions energy: -150.484 where: short stacking energy: -58.014 Base-Backbone interact. energy: -0.008 local terms energy: -65.378178 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -8.248 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 1.705 (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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -331.884121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.884121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.918875 (E_RNA) where: Base-Base interactions energy: -238.549 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.469 local terms energy: -92.901325 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -24.918 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -340.976239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.976239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.067204 (E_RNA) where: Base-Base interactions energy: -246.597 where: short stacking energy: -91.228 Base-Backbone interact. energy: -0.432 local terms energy: -94.037800 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -308.303078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.303078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.399234 (E_RNA) where: Base-Base interactions energy: -214.335 where: short stacking energy: -82.747 Base-Backbone interact. energy: -1.841 local terms energy: -92.223617 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -21.374 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: 302 Temperature: 1.092857 Total energy: -318.866291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.866291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.908022 (E_RNA) where: Base-Base interactions energy: -223.115 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.607 local terms energy: -95.186302 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -23.455 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: 2 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -287.924582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.924582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.184918 (E_RNA) where: Base-Base interactions energy: -207.029 where: short stacking energy: -81.932 Base-Backbone interact. energy: 0.890 local terms energy: -82.045966 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -272.556650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.556650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.610554 (E_RNA) where: Base-Base interactions energy: -193.904 where: short stacking energy: -72.367 Base-Backbone interact. energy: 0.381 local terms energy: -79.087456 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -11.437 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: 4 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -268.395254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.395254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.862485 (E_RNA) where: Base-Base interactions energy: -198.506 where: short stacking energy: -73.485 Base-Backbone interact. energy: 0.053 local terms energy: -70.410225 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -215.133911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.133911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.604553 (E_RNA) where: Base-Base interactions energy: -156.822 where: short stacking energy: -58.183 Base-Backbone interact. energy: -0.597 local terms energy: -58.185091 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -345.158322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.158322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.626719 (E_RNA) where: Base-Base interactions energy: -244.265 where: short stacking energy: -104.297 Base-Backbone interact. energy: -0.302 local terms energy: -101.060358 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -326.372677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.433701 (E_RNA) where: Base-Base interactions energy: -233.462 where: short stacking energy: -96.758 Base-Backbone interact. energy: -0.521 local terms energy: -92.450327 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -334.124109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.124109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.174525 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -87.875 Base-Backbone interact. energy: 0.884 local terms energy: -91.811845 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -310.107768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.321499 (E_RNA) where: Base-Base interactions energy: -215.026 where: short stacking energy: -90.683 Base-Backbone interact. energy: -0.710 local terms energy: -94.585761 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -23.648 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: 2 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -308.904540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.904540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.117621 (E_RNA) where: Base-Base interactions energy: -224.725 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.236 local terms energy: -84.156485 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -278.255043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.255043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.286487 (E_RNA) where: Base-Base interactions energy: -200.172 where: short stacking energy: -70.053 Base-Backbone interact. energy: -0.153 local terms energy: -77.962298 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -274.758778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.758778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.061329 (E_RNA) where: Base-Base interactions energy: -201.454 where: short stacking energy: -79.194 Base-Backbone interact. energy: 0.979 local terms energy: -74.586219 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -12.832 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -245.512502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.512502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.606373 (E_RNA) where: Base-Base interactions energy: -177.672 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.557 local terms energy: -67.377286 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -329.717280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.717280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.909252 (E_RNA) where: Base-Base interactions energy: -230.838 where: short stacking energy: -89.519 Base-Backbone interact. energy: -1.178 local terms energy: -97.893275 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -332.037927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.037927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.190611 (E_RNA) where: Base-Base interactions energy: -241.395 where: short stacking energy: -98.294 Base-Backbone interact. energy: 0.320 local terms energy: -91.116334 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -24.275 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: 8 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -324.514486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.514486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.543845 (E_RNA) where: Base-Base interactions energy: -233.854 where: short stacking energy: -90.307 Base-Backbone interact. energy: 0.560 local terms energy: -91.249744 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -309.822267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.822267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893325 (E_RNA) where: Base-Base interactions energy: -220.811 where: short stacking energy: -78.682 Base-Backbone interact. energy: -1.039 local terms energy: -88.043319 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -17.915 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: 4 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -291.567032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.567032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.775259 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.653 local terms energy: -84.365552 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -19.413 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: 2 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -288.356217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.356217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.356217 (E_RNA) where: Base-Base interactions energy: -213.971 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.747 local terms energy: -73.638170 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -277.422865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.422865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.532853 (E_RNA) where: Base-Base interactions energy: -197.239 where: short stacking energy: -75.631 Base-Backbone interact. energy: -0.405 local terms energy: -79.888473 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -232.336283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.336283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.629703 (E_RNA) where: Base-Base interactions energy: -166.808 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.295 local terms energy: -65.525914 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -2.452 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -335.155665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.155665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.263408 (E_RNA) where: Base-Base interactions energy: -230.115 where: short stacking energy: -93.549 Base-Backbone interact. energy: 1.008 local terms energy: -106.156646 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -24.630 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: 305 Temperature: 0.964286 Total energy: -316.966784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.966784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.261191 (E_RNA) where: Base-Base interactions energy: -224.547 where: short stacking energy: -89.741 Base-Backbone interact. energy: -0.359 local terms energy: -92.355299 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -329.544526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.544526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.773746 (E_RNA) where: Base-Base interactions energy: -229.705 where: short stacking energy: -95.190 Base-Backbone interact. energy: -0.669 local terms energy: -99.399535 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -318.319245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.319245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.346420 (E_RNA) where: Base-Base interactions energy: -229.260 where: short stacking energy: -98.322 Base-Backbone interact. energy: -0.681 local terms energy: -88.405379 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -293.085402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.085402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.339859 (E_RNA) where: Base-Base interactions energy: -205.799 where: short stacking energy: -77.141 Base-Backbone interact. energy: -0.202 local terms energy: -87.339132 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -269.041048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.041048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.239744 (E_RNA) where: Base-Base interactions energy: -196.347 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.602 local terms energy: -72.290684 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -11.078 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: 2 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -260.005535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.005535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.545315 (E_RNA) where: Base-Base interactions energy: -183.603 where: short stacking energy: -63.095 Base-Backbone interact. energy: -0.328 local terms energy: -76.613842 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -210.755246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.755246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.990232 (E_RNA) where: Base-Base interactions energy: -153.074 where: short stacking energy: -57.974 Base-Backbone interact. energy: 0.207 local terms energy: -62.123736 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -320.843010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.843010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.937336 (E_RNA) where: Base-Base interactions energy: -227.583 where: short stacking energy: -92.025 Base-Backbone interact. energy: -0.502 local terms energy: -92.853191 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -21.489 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: 8 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -329.731563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.731563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.819958 (E_RNA) where: Base-Base interactions energy: -230.327 where: short stacking energy: -91.090 Base-Backbone interact. energy: 0.032 local terms energy: -99.524611 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -23.172 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: 1 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -325.988481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.988481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.993718 (E_RNA) where: Base-Base interactions energy: -234.658 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.437 local terms energy: -90.898798 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -21.352 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: 3 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -317.858771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.858771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.871395 (E_RNA) where: Base-Base interactions energy: -225.615 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.351 local terms energy: -91.906139 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -20.726 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: 306 Temperature: 1.157143 Total energy: -313.632272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.632272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.919060 (E_RNA) where: Base-Base interactions energy: -236.659 where: short stacking energy: -94.568 Base-Backbone interact. energy: 0.864 local terms energy: -78.124217 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -22.883 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -290.267035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.267035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.316933 (E_RNA) where: Base-Base interactions energy: -211.847 where: short stacking energy: -76.843 Base-Backbone interact. energy: -0.342 local terms energy: -78.128113 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -285.241642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.241642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.559786 (E_RNA) where: Base-Base interactions energy: -205.420 where: short stacking energy: -75.969 Base-Backbone interact. energy: 1.390 local terms energy: -81.530141 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -19.757 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -235.387350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.387350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.601456 (E_RNA) where: Base-Base interactions energy: -170.574 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.484 local terms energy: -70.542950 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 6.214 (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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -331.783624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.783624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.872314 (E_RNA) where: Base-Base interactions energy: -231.884 where: short stacking energy: -93.086 Base-Backbone interact. energy: -1.371 local terms energy: -98.616932 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -324.777271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.777271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.099034 (E_RNA) where: Base-Base interactions energy: -236.319 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.874 local terms energy: -87.905604 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -21.768 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: 8 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -319.977035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.977035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.009060 (E_RNA) where: Base-Base interactions energy: -231.222 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.553 local terms energy: -88.233797 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -318.777743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.777743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.867066 (E_RNA) where: Base-Base interactions energy: -222.942 where: short stacking energy: -84.819 Base-Backbone interact. energy: -1.359 local terms energy: -94.565632 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -22.832 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: 5 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -310.217024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.217024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.409480 (E_RNA) where: Base-Base interactions energy: -225.665 where: short stacking energy: -90.992 Base-Backbone interact. energy: -0.782 local terms energy: -83.962216 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -297.216336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.216336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.242499 (E_RNA) where: Base-Base interactions energy: -217.390 where: short stacking energy: -87.578 Base-Backbone interact. energy: -0.377 local terms energy: -79.475452 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -277.166115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.166115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.498572 (E_RNA) where: Base-Base interactions energy: -206.242 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.215 local terms energy: -71.041925 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -233.006835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.006835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.384826 (E_RNA) where: Base-Base interactions energy: -172.166 where: short stacking energy: -65.279 Base-Backbone interact. energy: 0.102 local terms energy: -63.320483 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -328.059387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.059387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.139137 (E_RNA) where: Base-Base interactions energy: -227.472 where: short stacking energy: -93.843 Base-Backbone interact. energy: -0.249 local terms energy: -100.418245 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -325.761281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.761281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.125547 (E_RNA) where: Base-Base interactions energy: -230.182 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.722 local terms energy: -95.221078 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -23.912 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: 3 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -325.974034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.974034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.087710 (E_RNA) where: Base-Base interactions energy: -238.507 where: short stacking energy: -95.083 Base-Backbone interact. energy: -0.402 local terms energy: -87.178565 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -320.927506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.927506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.038382 (E_RNA) where: Base-Base interactions energy: -232.239 where: short stacking energy: -89.791 Base-Backbone interact. energy: -0.770 local terms energy: -88.028770 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -23.383 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: 5 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -302.079165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.079165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.388958 (E_RNA) where: Base-Base interactions energy: -209.490 where: short stacking energy: -81.290 Base-Backbone interact. energy: -0.816 local terms energy: -92.082532 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -17.748 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: 2 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -305.842759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.842759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.903961 (E_RNA) where: Base-Base interactions energy: -222.184 where: short stacking energy: -81.364 Base-Backbone interact. energy: -0.292 local terms energy: -83.428066 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -16.582 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: 308 Temperature: 1.285714 Total energy: -238.779591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.779591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.017357 (E_RNA) where: Base-Base interactions energy: -167.886 where: short stacking energy: -62.423 Base-Backbone interact. energy: -0.953 local terms energy: -70.178285 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -247.334527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.334527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.491335 (E_RNA) where: Base-Base interactions energy: -176.530 where: short stacking energy: -58.644 Base-Backbone interact. energy: -0.531 local terms energy: -70.430626 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -327.110855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.110855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.194809 (E_RNA) where: Base-Base interactions energy: -226.320 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.394 local terms energy: -100.480857 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -25.763 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: 309 Temperature: 0.964286 Total energy: -331.138927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.138927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.334827 (E_RNA) where: Base-Base interactions energy: -237.975 where: short stacking energy: -87.525 Base-Backbone interact. energy: -0.408 local terms energy: -92.951511 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -23.382 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -330.793749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.793749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.939524 (E_RNA) where: Base-Base interactions energy: -242.209 where: short stacking energy: -87.506 Base-Backbone interact. energy: -0.107 local terms energy: -88.623313 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -323.700771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.700771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.917661 (E_RNA) where: Base-Base interactions energy: -240.652 where: short stacking energy: -95.242 Base-Backbone interact. energy: 0.176 local terms energy: -83.441123 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -19.313 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: 8 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -293.461177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.461177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.558389 (E_RNA) where: Base-Base interactions energy: -221.410 where: short stacking energy: -84.495 Base-Backbone interact. energy: -0.475 local terms energy: -71.673524 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -22.708 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: 2 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -289.635862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.635862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.842378 (E_RNA) where: Base-Base interactions energy: -215.578 where: short stacking energy: -81.885 Base-Backbone interact. energy: 0.899 local terms energy: -75.163366 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -17.356 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: 309 Temperature: 1.285714 Total energy: -231.120562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.120562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.810186 (E_RNA) where: Base-Base interactions energy: -161.289 where: short stacking energy: -61.504 Base-Backbone interact. energy: -0.490 local terms energy: -70.031571 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -269.446690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.446690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.466208 (E_RNA) where: Base-Base interactions energy: -191.418 where: short stacking energy: -72.965 Base-Backbone interact. energy: -1.032 local terms energy: -77.016752 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -340.736487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.736487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.974233 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.906 local terms energy: -91.545085 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -329.407855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.492202 (E_RNA) where: Base-Base interactions energy: -226.655 where: short stacking energy: -95.734 Base-Backbone interact. energy: -0.636 local terms energy: -102.201744 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -25.866 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: 5 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -325.682401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.682401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.748032 (E_RNA) where: Base-Base interactions energy: -230.389 where: short stacking energy: -86.223 Base-Backbone interact. energy: 0.420 local terms energy: -95.779406 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -23.374 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: 310 Temperature: 1.092857 Total energy: -316.366324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.366324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.560133 (E_RNA) where: Base-Base interactions energy: -235.091 where: short stacking energy: -87.898 Base-Backbone interact. energy: -0.525 local terms energy: -80.944292 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -290.799200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.799200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.074572 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -79.790 Base-Backbone interact. energy: -1.285 local terms energy: -82.952484 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -284.128422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.128422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.388156 (E_RNA) where: Base-Base interactions energy: -205.960 where: short stacking energy: -76.171 Base-Backbone interact. energy: -0.181 local terms energy: -78.246958 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -16.292 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: 4 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -295.297003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.297003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.436575 (E_RNA) where: Base-Base interactions energy: -210.955 where: short stacking energy: -81.990 Base-Backbone interact. energy: -0.382 local terms energy: -84.099547 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -224.776730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.776730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.343744 (E_RNA) where: Base-Base interactions energy: -159.616 where: short stacking energy: -59.679 Base-Backbone interact. energy: -0.478 local terms energy: -67.249524 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -342.945889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.945889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.076164 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -99.535 Base-Backbone interact. energy: -0.520 local terms energy: -99.564343 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -340.972519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.972519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.138001 (E_RNA) where: Base-Base interactions energy: -245.172 where: short stacking energy: -95.915 Base-Backbone interact. energy: 0.069 local terms energy: -96.034935 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -327.092544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.092544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.264808 (E_RNA) where: Base-Base interactions energy: -235.783 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.295 local terms energy: -91.186575 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -24.426 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: 311 Temperature: 1.092857 Total energy: -327.944969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.944969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.952940 (E_RNA) where: Base-Base interactions energy: -236.887 where: short stacking energy: -97.300 Base-Backbone interact. energy: -0.307 local terms energy: -90.758765 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -319.816570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.816570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.013434 (E_RNA) where: Base-Base interactions energy: -229.545 where: short stacking energy: -92.082 Base-Backbone interact. energy: 1.802 local terms energy: -92.270758 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -289.297601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.297601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.469552 (E_RNA) where: Base-Base interactions energy: -202.784 where: short stacking energy: -81.360 Base-Backbone interact. energy: -0.047 local terms energy: -86.638992 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -282.732394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.732394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.736946 (E_RNA) where: Base-Base interactions energy: -211.663 where: short stacking energy: -71.640 Base-Backbone interact. energy: -0.547 local terms energy: -70.526199 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -222.989154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.989154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.597487 (E_RNA) where: Base-Base interactions energy: -159.427 where: short stacking energy: -56.918 Base-Backbone interact. energy: -0.223 local terms energy: -68.947281 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. 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: -331.589078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.589078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.598559 (E_RNA) where: Base-Base interactions energy: -233.302 where: short stacking energy: -89.065 Base-Backbone interact. energy: -0.475 local terms energy: -97.821647 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -341.248508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.248508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.359505 (E_RNA) where: Base-Base interactions energy: -240.668 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.518 local terms energy: -100.173057 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -315.143971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.143971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.242619 (E_RNA) where: Base-Base interactions energy: -227.968 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.583 local terms energy: -86.692071 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -302.092020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.092020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.123755 (E_RNA) where: Base-Base interactions energy: -221.233 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.103 local terms energy: -80.787457 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -308.845664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.845664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.155823 (E_RNA) where: Base-Base interactions energy: -227.748 where: short stacking energy: -82.287 Base-Backbone interact. energy: -0.383 local terms energy: -81.024529 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -21.798 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: 312 Temperature: 1.221429 Total energy: -283.246393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.246393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.442017 (E_RNA) where: Base-Base interactions energy: -203.950 where: short stacking energy: -77.158 Base-Backbone interact. energy: -0.242 local terms energy: -79.249632 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -20.718 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: 2 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -285.264335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.264335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.517459 (E_RNA) where: Base-Base interactions energy: -209.200 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.309 local terms energy: -76.008693 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -216.631479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.631479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.336175 (E_RNA) where: Base-Base interactions energy: -148.599 where: short stacking energy: -57.704 Base-Backbone interact. energy: 0.032 local terms energy: -71.769342 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 3.705 (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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -319.329015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.329015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.371433 (E_RNA) where: Base-Base interactions energy: -231.595 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.575 local terms energy: -87.201298 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -330.383709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.383709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.444800 (E_RNA) where: Base-Base interactions energy: -235.173 where: short stacking energy: -92.976 Base-Backbone interact. energy: -0.531 local terms energy: -94.740748 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -308.955533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.955533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.026448 (E_RNA) where: Base-Base interactions energy: -221.617 where: short stacking energy: -86.016 Base-Backbone interact. energy: -0.743 local terms energy: -86.666345 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -20.656 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: 313 Temperature: 1.092857 Total energy: -326.908222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.908222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.021518 (E_RNA) where: Base-Base interactions energy: -243.992 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.362 local terms energy: -82.666761 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -282.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.187156 (E_RNA) where: Base-Base interactions energy: -198.721 where: short stacking energy: -77.803 Base-Backbone interact. energy: -0.604 local terms energy: -82.862093 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -18.389 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: 313 Temperature: 1.221429 Total energy: -292.413761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.413761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.498501 (E_RNA) where: Base-Base interactions energy: -215.071 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.399 local terms energy: -77.027822 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -281.636725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.636725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.675686 (E_RNA) where: Base-Base interactions energy: -212.688 where: short stacking energy: -83.234 Base-Backbone interact. energy: -0.511 local terms energy: -68.476725 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -19.469 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -228.315011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.315011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.481451 (E_RNA) where: Base-Base interactions energy: -155.274 where: short stacking energy: -59.724 Base-Backbone interact. energy: -0.203 local terms energy: -73.004560 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -340.749973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.749973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.996930 (E_RNA) where: Base-Base interactions energy: -244.949 where: short stacking energy: -102.296 Base-Backbone interact. energy: 0.118 local terms energy: -96.165467 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -324.451583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.451583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.509151 (E_RNA) where: Base-Base interactions energy: -234.059 where: short stacking energy: -92.414 Base-Backbone interact. energy: 1.697 local terms energy: -92.147472 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -25.463 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: 8 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -327.014129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.014129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.214352 (E_RNA) where: Base-Base interactions energy: -249.529 where: short stacking energy: -99.826 Base-Backbone interact. energy: 0.751 local terms energy: -78.436544 where: bonds (distance) C4'-P energy: -6.438 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -305.301337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.301337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.447362 (E_RNA) where: Base-Base interactions energy: -218.997 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.587 local terms energy: -85.862723 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -290.595690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.595690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.743160 (E_RNA) where: Base-Base interactions energy: -208.201 where: short stacking energy: -80.232 Base-Backbone interact. energy: -1.145 local terms energy: -81.396407 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -297.273371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.273371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.518810 (E_RNA) where: Base-Base interactions energy: -218.758 where: short stacking energy: -78.186 Base-Backbone interact. energy: -0.302 local terms energy: -78.458897 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -274.709710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.709710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.770726 (E_RNA) where: Base-Base interactions energy: -193.472 where: short stacking energy: -73.296 Base-Backbone interact. energy: -0.811 local terms energy: -80.488062 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -14.555 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -251.681900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.681900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.825046 (E_RNA) where: Base-Base interactions energy: -179.288 where: short stacking energy: -69.759 Base-Backbone interact. energy: 1.997 local terms energy: -74.534010 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -341.282726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.282726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322972 (E_RNA) where: Base-Base interactions energy: -243.845 where: short stacking energy: -94.128 Base-Backbone interact. energy: -0.940 local terms energy: -96.537402 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -321.764993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.764993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.888193 (E_RNA) where: Base-Base interactions energy: -238.051 where: short stacking energy: -94.372 Base-Backbone interact. energy: 3.022 local terms energy: -86.858588 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -323.952064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.952064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.074209 (E_RNA) where: Base-Base interactions energy: -239.487 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.397 local terms energy: -84.190999 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -313.636332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.636332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.748999 (E_RNA) where: Base-Base interactions energy: -223.077 where: short stacking energy: -82.585 Base-Backbone interact. energy: -0.459 local terms energy: -90.213185 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -20.768 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: 3 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -294.512258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.512258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.925293 (E_RNA) where: Base-Base interactions energy: -217.939 where: short stacking energy: -80.818 Base-Backbone interact. energy: -0.645 local terms energy: -76.341680 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -20.120 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: 2 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -294.109415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.109415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.391416 (E_RNA) where: Base-Base interactions energy: -217.239 where: short stacking energy: -78.632 Base-Backbone interact. energy: 2.217 local terms energy: -79.369661 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -18.340 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: 4 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -283.065867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.065867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.254034 (E_RNA) where: Base-Base interactions energy: -195.417 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.095 local terms energy: -87.742214 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -253.592970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.592970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.162123 (E_RNA) where: Base-Base interactions energy: -178.709 where: short stacking energy: -74.100 Base-Backbone interact. energy: 0.818 local terms energy: -76.271347 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -324.171361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.171361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.267953 (E_RNA) where: Base-Base interactions energy: -229.713 where: short stacking energy: -86.303 Base-Backbone interact. energy: -0.352 local terms energy: -94.203679 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -332.262651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.262651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.410450 (E_RNA) where: Base-Base interactions energy: -230.202 where: short stacking energy: -95.601 Base-Backbone interact. energy: -0.526 local terms energy: -101.682460 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -24.083 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: 316 Temperature: 1.028571 Total energy: -314.100725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.100725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.329717 (E_RNA) where: Base-Base interactions energy: -229.387 where: short stacking energy: -84.073 Base-Backbone interact. energy: -0.304 local terms energy: -84.639353 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -329.651274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.651274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.713028 (E_RNA) where: Base-Base interactions energy: -234.020 where: short stacking energy: -90.167 Base-Backbone interact. energy: -1.438 local terms energy: -94.255135 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -299.952530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.952530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.025959 (E_RNA) where: Base-Base interactions energy: -217.332 where: short stacking energy: -78.015 Base-Backbone interact. energy: 1.870 local terms energy: -84.563353 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -16.251 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: 316 Temperature: 1.221429 Total energy: -288.456696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.456696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.614145 (E_RNA) where: Base-Base interactions energy: -213.040 where: short stacking energy: -84.327 Base-Backbone interact. energy: -0.903 local terms energy: -74.671474 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -10.463 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -276.851249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.851249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.301389 (E_RNA) where: Base-Base interactions energy: -205.728 where: short stacking energy: -71.824 Base-Backbone interact. energy: -0.380 local terms energy: -71.193005 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -247.439568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.439568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.781284 (E_RNA) where: Base-Base interactions energy: -182.442 where: short stacking energy: -70.642 Base-Backbone interact. energy: -0.465 local terms energy: -64.875188 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -329.068360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.117865 (E_RNA) where: Base-Base interactions energy: -239.510 where: short stacking energy: -93.737 Base-Backbone interact. energy: -0.478 local terms energy: -89.130690 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -22.906 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: 317 Temperature: 0.964286 Total energy: -340.813133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.813133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.965274 (E_RNA) where: Base-Base interactions energy: -245.003 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.879 local terms energy: -95.083412 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -22.739 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: 6 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -310.634612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.634612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.698215 (E_RNA) where: Base-Base interactions energy: -226.632 where: short stacking energy: -84.966 Base-Backbone interact. energy: -0.032 local terms energy: -84.033933 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -324.480856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.480856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.516444 (E_RNA) where: Base-Base interactions energy: -235.548 where: short stacking energy: -92.168 Base-Backbone interact. energy: -0.397 local terms energy: -88.571650 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -23.154 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: 317 Temperature: 1.157143 Total energy: -294.565535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.565535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.596457 (E_RNA) where: Base-Base interactions energy: -220.244 where: short stacking energy: -77.649 Base-Backbone interact. energy: 0.895 local terms energy: -75.247816 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -293.443515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.443515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.683465 (E_RNA) where: Base-Base interactions energy: -216.550 where: short stacking energy: -85.210 Base-Backbone interact. energy: -0.286 local terms energy: -76.846548 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -279.448899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.448899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.592107 (E_RNA) where: Base-Base interactions energy: -201.881 where: short stacking energy: -68.109 Base-Backbone interact. energy: -0.647 local terms energy: -77.064053 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -17.439 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: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -274.339641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.339641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.460673 (E_RNA) where: Base-Base interactions energy: -181.284 where: short stacking energy: -63.836 Base-Backbone interact. energy: -1.017 local terms energy: -92.160210 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -355.343840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.343840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.350427 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -101.442 Base-Backbone interact. energy: 0.564 local terms energy: -103.584491 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -24.663 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: 318 Temperature: 0.964286 Total energy: -329.137852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.137852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.499384 (E_RNA) where: Base-Base interactions energy: -241.325 where: short stacking energy: -95.539 Base-Backbone interact. energy: -0.064 local terms energy: -88.110366 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -330.969763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.969763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.986508 (E_RNA) where: Base-Base interactions energy: -242.179 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.718 local terms energy: -88.089088 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -292.156473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.156473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.211638 (E_RNA) where: Base-Base interactions energy: -213.805 where: short stacking energy: -76.017 Base-Backbone interact. energy: 0.869 local terms energy: -79.275113 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -19.871 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: 318 Temperature: 1.157143 Total energy: -308.561722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.561722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.670814 (E_RNA) where: Base-Base interactions energy: -218.150 where: short stacking energy: -77.627 Base-Backbone interact. energy: -0.642 local terms energy: -89.878602 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -21.780 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: 318 Temperature: 1.221429 Total energy: -299.678110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.678110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.335432 (E_RNA) where: Base-Base interactions energy: -216.958 where: short stacking energy: -79.014 Base-Backbone interact. energy: -0.526 local terms energy: -82.851455 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -18.866 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -275.855123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.855123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.908110 (E_RNA) where: Base-Base interactions energy: -199.395 where: short stacking energy: -70.573 Base-Backbone interact. energy: 3.130 local terms energy: -79.643592 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -267.357792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.357792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.427770 (E_RNA) where: Base-Base interactions energy: -185.068 where: short stacking energy: -66.004 Base-Backbone interact. energy: 0.855 local terms energy: -83.214759 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -343.564370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.564370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.564370 (E_RNA) where: Base-Base interactions energy: -239.084 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.117 local terms energy: -104.364215 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 0.964286 Total energy: -333.994690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.994690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.130403 (E_RNA) where: Base-Base interactions energy: -238.184 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.633 local terms energy: -95.313692 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -327.524037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.524037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.834482 (E_RNA) where: Base-Base interactions energy: -233.048 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.092 local terms energy: -94.694263 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -318.246361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.246361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.432784 (E_RNA) where: Base-Base interactions energy: -224.326 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.314 local terms energy: -93.792779 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -21.268 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: 6 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -286.731862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.731862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.941237 (E_RNA) where: Base-Base interactions energy: -198.040 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.347 local terms energy: -88.553655 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -309.623727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.623727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.728312 (E_RNA) where: Base-Base interactions energy: -218.701 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.400 local terms energy: -90.626987 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -289.446238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.446238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.888839 (E_RNA) where: Base-Base interactions energy: -208.687 where: short stacking energy: -75.659 Base-Backbone interact. energy: -1.107 local terms energy: -80.095350 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -262.386925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.386925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.584665 (E_RNA) where: Base-Base interactions energy: -194.872 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.975 local terms energy: -66.738218 where: bonds (distance) C4'-P energy: -9.024 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -345.660018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.660018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.671182 (E_RNA) where: Base-Base interactions energy: -251.171 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.299 local terms energy: -94.200854 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -26.560 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: 320 Temperature: 0.964286 Total energy: -329.281574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.281574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.281574 (E_RNA) where: Base-Base interactions energy: -238.658 where: short stacking energy: -93.111 Base-Backbone interact. energy: -0.294 local terms energy: -90.329341 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.028571 Total energy: -321.823734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.823734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.831504 (E_RNA) where: Base-Base interactions energy: -241.093 where: short stacking energy: -92.460 Base-Backbone interact. energy: -1.065 local terms energy: -79.674123 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -303.526195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.526195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.665418 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -82.060 Base-Backbone interact. energy: -0.392 local terms energy: -88.212944 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -20.257 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: 2 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -298.356780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.356780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.476002 (E_RNA) where: Base-Base interactions energy: -218.329 where: short stacking energy: -83.994 Base-Backbone interact. energy: -0.428 local terms energy: -79.718724 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -22.978 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: 6 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -290.528619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.528619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.722653 (E_RNA) where: Base-Base interactions energy: -206.904 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.234 local terms energy: -83.583827 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -288.051492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.051492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.261199 (E_RNA) where: Base-Base interactions energy: -212.389 where: short stacking energy: -84.785 Base-Backbone interact. energy: -1.474 local terms energy: -74.397738 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -270.715149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.715149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.762788 (E_RNA) where: Base-Base interactions energy: -192.921 where: short stacking energy: -70.220 Base-Backbone interact. energy: -0.250 local terms energy: -77.591553 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -344.537783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.537783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.598210 (E_RNA) where: Base-Base interactions energy: -248.681 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.394 local terms energy: -95.522908 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -27.022 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: 321 Temperature: 0.964286 Total energy: -317.101117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.101117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.193550 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -93.412 Base-Backbone interact. energy: 0.418 local terms energy: -85.074654 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -21.858 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: 321 Temperature: 1.028571 Total energy: -323.715108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.715108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.715108 (E_RNA) where: Base-Base interactions energy: -235.349 where: short stacking energy: -86.950 Base-Backbone interact. energy: 0.619 local terms energy: -88.984653 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -330.473958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.473958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.619535 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -89.557 Base-Backbone interact. energy: -1.018 local terms energy: -96.300500 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -309.194673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.194673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.272968 (E_RNA) where: Base-Base interactions energy: -227.753 where: short stacking energy: -88.839 Base-Backbone interact. energy: -1.068 local terms energy: -80.451338 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -284.789861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.789861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.842291 (E_RNA) where: Base-Base interactions energy: -215.993 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.373 local terms energy: -68.476461 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -19.500 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: 321 Temperature: 1.285714 Total energy: -274.986117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.986117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.225642 (E_RNA) where: Base-Base interactions energy: -200.338 where: short stacking energy: -73.104 Base-Backbone interact. energy: -0.563 local terms energy: -74.324771 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -254.233798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.233798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.584969 (E_RNA) where: Base-Base interactions energy: -188.543 where: short stacking energy: -70.029 Base-Backbone interact. energy: 1.578 local terms energy: -67.620569 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -333.532885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.532885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.661333 (E_RNA) where: Base-Base interactions energy: -231.163 where: short stacking energy: -95.328 Base-Backbone interact. energy: -0.061 local terms energy: -102.437295 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -24.298 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: 1 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -338.299630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.299630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.360195 (E_RNA) where: Base-Base interactions energy: -244.584 where: short stacking energy: -92.287 Base-Backbone interact. energy: 1.342 local terms energy: -95.118025 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -320.739617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.739617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.814546 (E_RNA) where: Base-Base interactions energy: -225.866 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.685 local terms energy: -94.262629 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -21.739 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: 2 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -308.487953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.487953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.719062 (E_RNA) where: Base-Base interactions energy: -218.570 where: short stacking energy: -83.769 Base-Backbone interact. energy: -0.560 local terms energy: -89.589080 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -293.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.113867 (E_RNA) where: Base-Base interactions energy: -218.718 where: short stacking energy: -79.496 Base-Backbone interact. energy: 2.662 local terms energy: -77.057862 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -21.100 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: 3 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -290.799635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.799635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.831882 (E_RNA) where: Base-Base interactions energy: -202.076 where: short stacking energy: -77.464 Base-Backbone interact. energy: -0.389 local terms energy: -88.367117 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -262.826245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.826245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.826245 (E_RNA) where: Base-Base interactions energy: -194.387 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.317 local terms energy: -68.122131 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -259.474963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.474963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.663737 (E_RNA) where: Base-Base interactions energy: -187.374 where: short stacking energy: -74.526 Base-Backbone interact. energy: -1.474 local terms energy: -70.816049 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -2.624 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -333.709563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.709563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.814958 (E_RNA) where: Base-Base interactions energy: -236.857 where: short stacking energy: -91.829 Base-Backbone interact. energy: 0.673 local terms energy: -97.630969 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -26.486 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: 1 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -332.869474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.923817 (E_RNA) where: Base-Base interactions energy: -245.237 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.138 local terms energy: -87.549037 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -317.638362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.638362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.794783 (E_RNA) where: Base-Base interactions energy: -225.427 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.256 local terms energy: -92.111251 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -19.218 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: 323 Temperature: 1.092857 Total energy: -300.005546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.005546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.149429 (E_RNA) where: Base-Base interactions energy: -222.737 where: short stacking energy: -87.177 Base-Backbone interact. energy: 0.188 local terms energy: -77.600785 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -22.593 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: 2 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -304.712726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.712726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.798011 (E_RNA) where: Base-Base interactions energy: -216.164 where: short stacking energy: -89.828 Base-Backbone interact. energy: -1.174 local terms energy: -87.460038 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -282.930575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.930575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.039437 (E_RNA) where: Base-Base interactions energy: -205.917 where: short stacking energy: -74.734 Base-Backbone interact. energy: 1.282 local terms energy: -78.404370 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -288.602516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.602516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.713150 (E_RNA) where: Base-Base interactions energy: -210.236 where: short stacking energy: -76.689 Base-Backbone interact. energy: -0.265 local terms energy: -78.212261 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -15.457 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: 323 Temperature: 1.350000 Total energy: -259.101355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.101355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.417414 (E_RNA) where: Base-Base interactions energy: -181.220 where: short stacking energy: -77.730 Base-Backbone interact. energy: 1.131 local terms energy: -79.328067 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -337.479653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.479653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.530459 (E_RNA) where: Base-Base interactions energy: -241.379 where: short stacking energy: -89.023 Base-Backbone interact. energy: -0.546 local terms energy: -95.605358 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -22.318 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: 324 Temperature: 0.964286 Total energy: -325.421170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.421170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.621792 (E_RNA) where: Base-Base interactions energy: -241.495 where: short stacking energy: -86.219 Base-Backbone interact. energy: -0.219 local terms energy: -83.908141 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -23.928 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: 324 Temperature: 1.028571 Total energy: -313.786923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.786923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.881305 (E_RNA) where: Base-Base interactions energy: -221.831 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.276 local terms energy: -91.775077 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -21.702 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: 8 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -312.273220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.273220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.342605 (E_RNA) where: Base-Base interactions energy: -226.710 where: short stacking energy: -89.583 Base-Backbone interact. energy: -0.517 local terms energy: -85.115962 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -19.326 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: 3 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -290.906888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.906888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.006508 (E_RNA) where: Base-Base interactions energy: -205.882 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.868 local terms energy: -84.256197 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -13.647 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: 324 Temperature: 1.221429 Total energy: -292.564987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.564987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.808093 (E_RNA) where: Base-Base interactions energy: -200.710 where: short stacking energy: -74.433 Base-Backbone interact. energy: -0.172 local terms energy: -91.926157 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -22.557 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: 7 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -295.545356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.545356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.872613 (E_RNA) where: Base-Base interactions energy: -217.142 where: short stacking energy: -86.434 Base-Backbone interact. energy: -0.352 local terms energy: -78.378957 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -252.303128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.303128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.592306 (E_RNA) where: Base-Base interactions energy: -183.771 where: short stacking energy: -76.233 Base-Backbone interact. energy: -0.438 local terms energy: -68.383144 where: bonds (distance) C4'-P energy: -9.123 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -331.469757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.469757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.623567 (E_RNA) where: Base-Base interactions energy: -239.258 where: short stacking energy: -99.214 Base-Backbone interact. energy: -0.535 local terms energy: -91.830058 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -322.134126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.190919 (E_RNA) where: Base-Base interactions energy: -227.857 where: short stacking energy: -81.045 Base-Backbone interact. energy: -1.425 local terms energy: -92.908319 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -19.395 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: 4 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -312.604350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.604350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.876753 (E_RNA) where: Base-Base interactions energy: -218.269 where: short stacking energy: -79.375 Base-Backbone interact. energy: -1.596 local terms energy: -93.011043 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -316.710753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.710753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.767465 (E_RNA) where: Base-Base interactions energy: -230.086 where: short stacking energy: -86.660 Base-Backbone interact. energy: -0.458 local terms energy: -86.223293 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -23.277 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: 3 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -285.313129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.313129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.552069 (E_RNA) where: Base-Base interactions energy: -201.846 where: short stacking energy: -63.672 Base-Backbone interact. energy: -0.648 local terms energy: -83.057377 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -17.045 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: 2 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -298.895576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.895576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.940854 (E_RNA) where: Base-Base interactions energy: -213.712 where: short stacking energy: -74.815 Base-Backbone interact. energy: -0.593 local terms energy: -84.635672 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -292.692168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.692168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.877102 (E_RNA) where: Base-Base interactions energy: -214.992 where: short stacking energy: -85.258 Base-Backbone interact. energy: -0.943 local terms energy: -76.941787 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -243.296555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.296555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.499853 (E_RNA) where: Base-Base interactions energy: -160.587 where: short stacking energy: -62.331 Base-Backbone interact. energy: -0.344 local terms energy: -82.568806 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -335.606866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.717108 (E_RNA) where: Base-Base interactions energy: -236.281 where: short stacking energy: -92.426 Base-Backbone interact. energy: -0.636 local terms energy: -98.800751 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -21.092 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: 326 Temperature: 0.964286 Total energy: -326.842087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.842087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.942399 (E_RNA) where: Base-Base interactions energy: -237.919 where: short stacking energy: -91.341 Base-Backbone interact. energy: -1.143 local terms energy: -87.879543 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -20.147 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: 326 Temperature: 1.028571 Total energy: -329.169036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.169036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.222900 (E_RNA) where: Base-Base interactions energy: -230.912 where: short stacking energy: -94.528 Base-Backbone interact. energy: -0.932 local terms energy: -97.379065 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -312.278341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.278341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.314866 (E_RNA) where: Base-Base interactions energy: -221.504 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.759 local terms energy: -90.052386 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -25.736 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: 326 Temperature: 1.157143 Total energy: -277.102664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.102664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.367254 (E_RNA) where: Base-Base interactions energy: -199.356 where: short stacking energy: -75.196 Base-Backbone interact. energy: -0.701 local terms energy: -77.310440 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -15.051 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: 2 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -302.979265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.979265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.405612 (E_RNA) where: Base-Base interactions energy: -220.327 where: short stacking energy: -81.577 Base-Backbone interact. energy: 0.027 local terms energy: -83.105157 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -275.783598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.783598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.966914 (E_RNA) where: Base-Base interactions energy: -206.756 where: short stacking energy: -78.535 Base-Backbone interact. energy: -0.931 local terms energy: -68.280025 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -17.607 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -270.494599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.494599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.721347 (E_RNA) where: Base-Base interactions energy: -190.901 where: short stacking energy: -77.915 Base-Backbone interact. energy: -0.631 local terms energy: -79.189439 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -338.109128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.109128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.158054 (E_RNA) where: Base-Base interactions energy: -242.433 where: short stacking energy: -89.617 Base-Backbone interact. energy: 0.586 local terms energy: -96.311060 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -23.674 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: 327 Temperature: 0.964286 Total energy: -327.117929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.117929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.152648 (E_RNA) where: Base-Base interactions energy: -232.612 where: short stacking energy: -96.236 Base-Backbone interact. energy: -0.374 local terms energy: -94.166963 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -328.027033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.027033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.115715 (E_RNA) where: Base-Base interactions energy: -230.699 where: short stacking energy: -87.408 Base-Backbone interact. energy: -0.380 local terms energy: -97.036493 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -319.937314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.937314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.957353 (E_RNA) where: Base-Base interactions energy: -229.528 where: short stacking energy: -89.680 Base-Backbone interact. energy: -0.458 local terms energy: -89.970673 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -22.003 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: 3 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -290.342938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.342938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.379010 (E_RNA) where: Base-Base interactions energy: -202.587 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.228 local terms energy: -87.563266 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -299.829934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.829934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.252231 (E_RNA) where: Base-Base interactions energy: -218.843 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.304 local terms energy: -81.105402 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -275.620927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.620927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.638669 (E_RNA) where: Base-Base interactions energy: -194.820 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.787 local terms energy: -80.032082 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -283.194871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.194871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.481243 (E_RNA) where: Base-Base interactions energy: -200.173 where: short stacking energy: -76.900 Base-Backbone interact. energy: 2.500 local terms energy: -85.808043 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -330.803498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.803498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.193238 (E_RNA) where: Base-Base interactions energy: -235.555 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.322 local terms energy: -95.316268 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -23.859 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -322.891019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.891019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.005657 (E_RNA) where: Base-Base interactions energy: -231.738 where: short stacking energy: -88.249 Base-Backbone interact. energy: -1.453 local terms energy: -89.814518 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -22.145 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: 328 Temperature: 1.028571 Total energy: -320.863734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.863734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.875110 (E_RNA) where: Base-Base interactions energy: -232.261 where: short stacking energy: -93.953 Base-Backbone interact. energy: 0.476 local terms energy: -89.090164 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -329.107233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.107233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.144369 (E_RNA) where: Base-Base interactions energy: -227.883 where: short stacking energy: -86.639 Base-Backbone interact. energy: -1.007 local terms energy: -100.254558 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -308.300646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.300646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.504120 (E_RNA) where: Base-Base interactions energy: -221.487 where: short stacking energy: -84.798 Base-Backbone interact. energy: -0.564 local terms energy: -86.453394 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -304.507840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.507840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.704635 (E_RNA) where: Base-Base interactions energy: -218.952 where: short stacking energy: -78.917 Base-Backbone interact. energy: -0.680 local terms energy: -85.072684 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -19.506 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: 328 Temperature: 1.285714 Total energy: -289.363524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.363524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.395467 (E_RNA) where: Base-Base interactions energy: -207.483 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.897 local terms energy: -81.015152 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -22.263 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: 328 Temperature: 1.350000 Total energy: -262.298977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.298977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.446738 (E_RNA) where: Base-Base interactions energy: -196.602 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.640 local terms energy: -65.204280 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -335.992108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.992108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.019750 (E_RNA) where: Base-Base interactions energy: -242.969 where: short stacking energy: -96.457 Base-Backbone interact. energy: -0.262 local terms energy: -92.788816 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -24.554 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: 4 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -322.492249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.492249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.525640 (E_RNA) where: Base-Base interactions energy: -230.935 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.038 local terms energy: -91.552388 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -22.118 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: 329 Temperature: 1.028571 Total energy: -327.229536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.229536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.307432 (E_RNA) where: Base-Base interactions energy: -238.974 where: short stacking energy: -87.761 Base-Backbone interact. energy: -0.466 local terms energy: -87.868122 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -22.046 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: 329 Temperature: 1.092857 Total energy: -325.127805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.127805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.202196 (E_RNA) where: Base-Base interactions energy: -234.796 where: short stacking energy: -103.742 Base-Backbone interact. energy: 2.230 local terms energy: -92.635534 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -301.047609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.047609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.123556 (E_RNA) where: Base-Base interactions energy: -220.412 where: short stacking energy: -93.164 Base-Backbone interact. energy: -1.075 local terms energy: -79.636791 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -25.273 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: 329 Temperature: 1.221429 Total energy: -305.306020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.306020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.361819 (E_RNA) where: Base-Base interactions energy: -208.041 where: short stacking energy: -86.730 Base-Backbone interact. energy: 0.686 local terms energy: -98.006515 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -23.019 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: 3 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -274.583492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.583492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.844793 (E_RNA) where: Base-Base interactions energy: -192.537 where: short stacking energy: -68.123 Base-Backbone interact. energy: -0.968 local terms energy: -81.340329 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -278.795737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.795737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.966522 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -81.857 Base-Backbone interact. energy: -0.587 local terms energy: -82.286451 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -328.775096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.775096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.848696 (E_RNA) where: Base-Base interactions energy: -230.720 where: short stacking energy: -91.802 Base-Backbone interact. energy: -0.401 local terms energy: -97.728406 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -24.344 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: 8 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -329.094081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.094081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.124428 (E_RNA) where: Base-Base interactions energy: -232.921 where: short stacking energy: -97.828 Base-Backbone interact. energy: -0.281 local terms energy: -95.923300 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -330.548361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.800358 (E_RNA) where: Base-Base interactions energy: -246.654 where: short stacking energy: -90.175 Base-Backbone interact. energy: 0.105 local terms energy: -84.251250 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -317.564949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.564949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.587315 (E_RNA) where: Base-Base interactions energy: -227.807 where: short stacking energy: -90.260 Base-Backbone interact. energy: -1.089 local terms energy: -88.691131 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -299.611664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.611664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.679194 (E_RNA) where: Base-Base interactions energy: -211.253 where: short stacking energy: -84.348 Base-Backbone interact. energy: 1.604 local terms energy: -90.029890 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -313.564641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.564641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.631737 (E_RNA) where: Base-Base interactions energy: -221.427 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.235 local terms energy: -91.969720 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -25.793 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: 330 Temperature: 1.285714 Total energy: -278.496257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.496257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.681506 (E_RNA) where: Base-Base interactions energy: -193.193 where: short stacking energy: -74.376 Base-Backbone interact. energy: -1.364 local terms energy: -84.124618 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -286.014503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.014503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.045516 (E_RNA) where: Base-Base interactions energy: -204.619 where: short stacking energy: -73.075 Base-Backbone interact. energy: -0.436 local terms energy: -80.990983 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -22.638 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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -327.349267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.349267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.599347 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.434 local terms energy: -95.666928 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -24.167 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: 5 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -336.648385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.648385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.996584 (E_RNA) where: Base-Base interactions energy: -240.983 where: short stacking energy: -90.445 Base-Backbone interact. energy: -1.758 local terms energy: -94.255856 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -326.178283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.178283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.211376 (E_RNA) where: Base-Base interactions energy: -229.725 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.426 local terms energy: -96.060164 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -22.759 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: 1 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -307.400477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.400477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.443625 (E_RNA) where: Base-Base interactions energy: -220.731 where: short stacking energy: -81.414 Base-Backbone interact. energy: -0.613 local terms energy: -86.099183 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -314.853626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.853626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.888562 (E_RNA) where: Base-Base interactions energy: -224.372 where: short stacking energy: -96.835 Base-Backbone interact. energy: -0.524 local terms energy: -89.992561 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -23.799 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: 2 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -315.603029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.603029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.786093 (E_RNA) where: Base-Base interactions energy: -229.498 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.547 local terms energy: -85.740584 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -279.871985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.871985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.008366 (E_RNA) where: Base-Base interactions energy: -199.978 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.631 local terms energy: -79.399062 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -281.967287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.967287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.259928 (E_RNA) where: Base-Base interactions energy: -205.226 where: short stacking energy: -69.617 Base-Backbone interact. energy: 2.017 local terms energy: -79.050384 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -334.122711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.122711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.135556 (E_RNA) where: Base-Base interactions energy: -246.738 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.582 local terms energy: -86.815693 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -18.980 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: 332 Temperature: 0.964286 Total energy: -313.087064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.087064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.349146 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.161 local terms energy: -90.094536 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -22.469 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: 1 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -327.442057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.442057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.576150 (E_RNA) where: Base-Base interactions energy: -240.739 where: short stacking energy: -96.101 Base-Backbone interact. energy: 0.202 local terms energy: -87.039453 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -312.315524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.315524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.360520 (E_RNA) where: Base-Base interactions energy: -224.932 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.196 local terms energy: -87.232183 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.783 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: 2 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -300.176872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.176872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.639052 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -78.351 Base-Backbone interact. energy: -0.651 local terms energy: -81.807012 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -297.514530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.514530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.587208 (E_RNA) where: Base-Base interactions energy: -216.993 where: short stacking energy: -83.389 Base-Backbone interact. energy: -0.417 local terms energy: -80.176480 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -287.508765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.508765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.739227 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -77.402 Base-Backbone interact. energy: -0.121 local terms energy: -89.020494 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -23.034 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -286.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.292104 (E_RNA) where: Base-Base interactions energy: -207.218 where: short stacking energy: -82.037 Base-Backbone interact. energy: 1.056 local terms energy: -80.130290 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -332.363525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.363525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.443557 (E_RNA) where: Base-Base interactions energy: -242.920 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.484 local terms energy: -89.039029 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -326.240165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.240165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.423410 (E_RNA) where: Base-Base interactions energy: -227.242 where: short stacking energy: -94.140 Base-Backbone interact. energy: -1.074 local terms energy: -98.107521 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -302.483552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.483552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.596627 (E_RNA) where: Base-Base interactions energy: -211.293 where: short stacking energy: -83.041 Base-Backbone interact. energy: -0.669 local terms energy: -90.635174 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -20.686 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: 2 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -298.815384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.815384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.891483 (E_RNA) where: Base-Base interactions energy: -210.895 where: short stacking energy: -76.160 Base-Backbone interact. energy: 0.241 local terms energy: -88.237510 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -311.771324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.771324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.919581 (E_RNA) where: Base-Base interactions energy: -217.470 where: short stacking energy: -78.498 Base-Backbone interact. energy: -0.293 local terms energy: -94.156560 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -311.121893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.121893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.129246 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -99.520 Base-Backbone interact. energy: 1.393 local terms energy: -84.498093 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -300.770779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.770779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.036106 (E_RNA) where: Base-Base interactions energy: -210.924 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.298 local terms energy: -89.814436 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -25.650 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: 333 Temperature: 1.350000 Total energy: -277.805158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.805158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.806037 (E_RNA) where: Base-Base interactions energy: -206.153 where: short stacking energy: -83.514 Base-Backbone interact. energy: 0.072 local terms energy: -71.724655 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -9.241 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -20.298 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: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -345.156831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.156831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161978 (E_RNA) where: Base-Base interactions energy: -241.261 where: short stacking energy: -99.544 Base-Backbone interact. energy: -0.804 local terms energy: -103.096544 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -329.493498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524905 (E_RNA) where: Base-Base interactions energy: -246.018 where: short stacking energy: -91.471 Base-Backbone interact. energy: -0.355 local terms energy: -83.151438 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -302.494435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.494435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.542458 (E_RNA) where: Base-Base interactions energy: -220.133 where: short stacking energy: -84.006 Base-Backbone interact. energy: -1.019 local terms energy: -81.389790 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -315.841671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.841671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.872121 (E_RNA) where: Base-Base interactions energy: -224.377 where: short stacking energy: -83.157 Base-Backbone interact. energy: -0.419 local terms energy: -91.075497 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -302.257412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.257412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.656982 (E_RNA) where: Base-Base interactions energy: -222.271 where: short stacking energy: -85.375 Base-Backbone interact. energy: -0.437 local terms energy: -79.949380 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -296.721754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.721754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.736424 (E_RNA) where: Base-Base interactions energy: -209.997 where: short stacking energy: -75.570 Base-Backbone interact. energy: 0.319 local terms energy: -87.058514 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -265.868171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.868171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.981733 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -74.223 Base-Backbone interact. energy: 0.686 local terms energy: -75.032023 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -299.805784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.805784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.859974 (E_RNA) where: Base-Base interactions energy: -209.869 where: short stacking energy: -83.064 Base-Backbone interact. energy: 0.842 local terms energy: -90.832862 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -340.038968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.038968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.050946 (E_RNA) where: Base-Base interactions energy: -237.478 where: short stacking energy: -92.768 Base-Backbone interact. energy: -1.110 local terms energy: -101.463499 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -317.370882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.370882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.418579 (E_RNA) where: Base-Base interactions energy: -224.565 where: short stacking energy: -85.420 Base-Backbone interact. energy: -0.368 local terms energy: -92.486320 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -313.814052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.814052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.874147 (E_RNA) where: Base-Base interactions energy: -231.339 where: short stacking energy: -85.184 Base-Backbone interact. energy: -0.773 local terms energy: -81.761314 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -17.631 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: 335 Temperature: 1.092857 Total energy: -304.081045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.081045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.393826 (E_RNA) where: Base-Base interactions energy: -223.998 where: short stacking energy: -93.648 Base-Backbone interact. energy: 0.120 local terms energy: -80.515695 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -318.090968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.090968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.205556 (E_RNA) where: Base-Base interactions energy: -227.364 where: short stacking energy: -92.734 Base-Backbone interact. energy: 0.109 local terms energy: -90.950960 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -28.108 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: 3 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -275.785086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.785086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.353041 (E_RNA) where: Base-Base interactions energy: -200.094 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.283 local terms energy: -75.976137 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -19.902 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -268.235014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.235014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.399240 (E_RNA) where: Base-Base interactions energy: -194.642 where: short stacking energy: -68.609 Base-Backbone interact. energy: -1.168 local terms energy: -72.589653 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -296.575351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.575351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.600637 (E_RNA) where: Base-Base interactions energy: -218.894 where: short stacking energy: -88.113 Base-Backbone interact. energy: 0.598 local terms energy: -78.304881 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -338.767399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.767399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.971510 (E_RNA) where: Base-Base interactions energy: -236.417 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.469 local terms energy: -102.085561 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -327.756589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.756589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.769666 (E_RNA) where: Base-Base interactions energy: -237.956 where: short stacking energy: -96.267 Base-Backbone interact. energy: -0.570 local terms energy: -89.243282 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -318.320441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.320441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.341646 (E_RNA) where: Base-Base interactions energy: -224.480 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.518 local terms energy: -93.343336 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -304.899444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.899444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.006181 (E_RNA) where: Base-Base interactions energy: -217.893 where: short stacking energy: -84.006 Base-Backbone interact. energy: -1.226 local terms energy: -85.887215 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -19.123 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: 2 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -320.181032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.181032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.326075 (E_RNA) where: Base-Base interactions energy: -228.998 where: short stacking energy: -92.843 Base-Backbone interact. energy: -0.262 local terms energy: -91.066558 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -26.470 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: 3 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -272.842131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.842131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.051854 (E_RNA) where: Base-Base interactions energy: -190.939 where: short stacking energy: -71.281 Base-Backbone interact. energy: -2.081 local terms energy: -80.032268 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -18.928 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: 336 Temperature: 1.285714 Total energy: -292.920624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.014477 (E_RNA) where: Base-Base interactions energy: -216.211 where: short stacking energy: -86.440 Base-Backbone interact. energy: 1.979 local terms energy: -78.782484 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -260.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.190932 (E_RNA) where: Base-Base interactions energy: -194.564 where: short stacking energy: -71.132 Base-Backbone interact. energy: -1.967 local terms energy: -64.659903 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -15.495 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: 337 Temperature: 0.900000 Total energy: -340.580854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.580854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.705883 (E_RNA) where: Base-Base interactions energy: -243.504 where: short stacking energy: -86.626 Base-Backbone interact. energy: -0.533 local terms energy: -96.669149 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -24.122 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: 1 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -335.893383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.893383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.990273 (E_RNA) where: Base-Base interactions energy: -237.598 where: short stacking energy: -98.918 Base-Backbone interact. energy: -0.505 local terms energy: -97.886607 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -314.016820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.016820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.222323 (E_RNA) where: Base-Base interactions energy: -230.986 where: short stacking energy: -89.846 Base-Backbone interact. energy: -0.304 local terms energy: -82.932474 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -20.498 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: 337 Temperature: 1.092857 Total energy: -312.984743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.984743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.272035 (E_RNA) where: Base-Base interactions energy: -226.626 where: short stacking energy: -95.043 Base-Backbone interact. energy: -0.312 local terms energy: -86.334790 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -24.521 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: 4 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -292.664266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.664266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.134017 (E_RNA) where: Base-Base interactions energy: -215.831 where: short stacking energy: -80.710 Base-Backbone interact. energy: -0.588 local terms energy: -76.714343 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -18.374 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -294.111400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.111400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.188143 (E_RNA) where: Base-Base interactions energy: -206.008 where: short stacking energy: -76.268 Base-Backbone interact. energy: -0.506 local terms energy: -87.674054 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -21.181 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: 337 Temperature: 1.285714 Total energy: -266.580891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.580891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.763522 (E_RNA) where: Base-Base interactions energy: -191.356 where: short stacking energy: -68.442 Base-Backbone interact. energy: -0.238 local terms energy: -75.169730 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -15.341 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: 337 Temperature: 1.350000 Total energy: -266.923345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.923345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.119218 (E_RNA) where: Base-Base interactions energy: -194.549 where: short stacking energy: -65.706 Base-Backbone interact. energy: -0.689 local terms energy: -71.881930 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -18.499 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: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -336.316939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.316939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.620465 (E_RNA) where: Base-Base interactions energy: -244.562 where: short stacking energy: -101.468 Base-Backbone interact. energy: -0.163 local terms energy: -91.896030 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -25.651 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: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -341.042406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.042406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.169911 (E_RNA) where: Base-Base interactions energy: -253.939 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.406 local terms energy: -86.824906 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -24.325 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: 2 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -308.944741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.944741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.944741 (E_RNA) where: Base-Base interactions energy: -209.504 where: short stacking energy: -81.554 Base-Backbone interact. energy: -1.216 local terms energy: -98.225630 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -318.829268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.829268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.831623 (E_RNA) where: Base-Base interactions energy: -222.644 where: short stacking energy: -90.167 Base-Backbone interact. energy: -0.798 local terms energy: -95.389225 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -300.185729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.185729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.188573 (E_RNA) where: Base-Base interactions energy: -216.315 where: short stacking energy: -85.409 Base-Backbone interact. energy: -0.690 local terms energy: -83.183585 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -18.350 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: 338 Temperature: 1.221429 Total energy: -298.196637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.196637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.337310 (E_RNA) where: Base-Base interactions energy: -217.929 where: short stacking energy: -91.389 Base-Backbone interact. energy: -0.257 local terms energy: -80.150820 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -263.928941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.928941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.016517 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -73.824 Base-Backbone interact. energy: 2.259 local terms energy: -67.678327 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -1.308 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -260.864581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.864581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.952929 (E_RNA) where: Base-Base interactions energy: -174.947 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.665 local terms energy: -85.341763 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -344.286322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.286322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.315520 (E_RNA) where: Base-Base interactions energy: -248.541 where: short stacking energy: -105.116 Base-Backbone interact. energy: -1.509 local terms energy: -94.266128 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -26.095 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: 339 Temperature: 0.964286 Total energy: -338.507034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.507034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.529128 (E_RNA) where: Base-Base interactions energy: -250.372 where: short stacking energy: -93.396 Base-Backbone interact. energy: -0.344 local terms energy: -87.812861 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -315.303929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.303929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.363632 (E_RNA) where: Base-Base interactions energy: -231.211 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.701 local terms energy: -83.451157 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -302.982903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.982903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.984430 (E_RNA) where: Base-Base interactions energy: -216.992 where: short stacking energy: -78.849 Base-Backbone interact. energy: -0.307 local terms energy: -85.684960 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -21.608 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: 339 Temperature: 1.157143 Total energy: -331.661939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.661939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.737734 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -96.831 Base-Backbone interact. energy: 0.087 local terms energy: -89.088890 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -27.770 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: 339 Temperature: 1.221429 Total energy: -307.180372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.180372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.242464 (E_RNA) where: Base-Base interactions energy: -222.823 where: short stacking energy: -93.326 Base-Backbone interact. energy: -1.529 local terms energy: -82.890983 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -275.241396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.241396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.274786 (E_RNA) where: Base-Base interactions energy: -198.709 where: short stacking energy: -67.301 Base-Backbone interact. energy: -1.191 local terms energy: -75.374849 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -13.486 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: 339 Temperature: 1.350000 Total energy: -261.726730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.726730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.983451 (E_RNA) where: Base-Base interactions energy: -188.617 where: short stacking energy: -64.259 Base-Backbone interact. energy: -0.878 local terms energy: -72.488221 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -338.600246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.600246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.660057 (E_RNA) where: Base-Base interactions energy: -237.193 where: short stacking energy: -92.649 Base-Backbone interact. energy: -0.391 local terms energy: -101.076467 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -25.123 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: 340 Temperature: 0.964286 Total energy: -330.113052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.113052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.191824 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -101.836 Base-Backbone interact. energy: -0.676 local terms energy: -87.025608 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -315.334507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.334507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.345138 (E_RNA) where: Base-Base interactions energy: -230.311 where: short stacking energy: -83.353 Base-Backbone interact. energy: -0.406 local terms energy: -84.628018 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -308.251947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.251947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.399599 (E_RNA) where: Base-Base interactions energy: -225.062 where: short stacking energy: -88.559 Base-Backbone interact. energy: -0.667 local terms energy: -82.670857 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -25.378 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: 4 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -312.815987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.815987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.915149 (E_RNA) where: Base-Base interactions energy: -224.528 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.940 local terms energy: -87.447597 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -25.356 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: 7 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -296.341974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.341974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.535906 (E_RNA) where: Base-Base interactions energy: -220.924 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.474 local terms energy: -75.138769 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -273.508877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.508877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.518066 (E_RNA) where: Base-Base interactions energy: -194.251 where: short stacking energy: -77.890 Base-Backbone interact. energy: -0.070 local terms energy: -79.197020 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -19.876 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: 340 Temperature: 1.350000 Total energy: -269.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.926011 (E_RNA) where: Base-Base interactions energy: -193.332 where: short stacking energy: -68.477 Base-Backbone interact. energy: -0.969 local terms energy: -75.624062 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -338.822967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.822967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.954067 (E_RNA) where: Base-Base interactions energy: -241.874 where: short stacking energy: -96.819 Base-Backbone interact. energy: -0.683 local terms energy: -96.396813 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -330.982154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.982154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.120991 (E_RNA) where: Base-Base interactions energy: -236.619 where: short stacking energy: -97.871 Base-Backbone interact. energy: -0.795 local terms energy: -93.706923 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -26.296 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: 8 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -311.450961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.450961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.466538 (E_RNA) where: Base-Base interactions energy: -231.451 where: short stacking energy: -82.202 Base-Backbone interact. energy: -0.588 local terms energy: -79.427507 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -317.310667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.310667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.395033 (E_RNA) where: Base-Base interactions energy: -230.932 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.347 local terms energy: -86.115271 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -304.225341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.225341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.225341 (E_RNA) where: Base-Base interactions energy: -222.411 where: short stacking energy: -88.358 Base-Backbone interact. energy: -0.470 local terms energy: -81.344302 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: -0.000 (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: 341 Temperature: 1.221429 Total energy: -299.951226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.951226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.625110 (E_RNA) where: Base-Base interactions energy: -212.711 where: short stacking energy: -77.583 Base-Backbone interact. energy: -0.358 local terms energy: -87.556138 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. 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: -277.312317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.312317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.476761 (E_RNA) where: Base-Base interactions energy: -192.755 where: short stacking energy: -70.374 Base-Backbone interact. energy: -0.649 local terms energy: -84.073276 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -263.932155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.932155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.066117 (E_RNA) where: Base-Base interactions energy: -193.800 where: short stacking energy: -73.466 Base-Backbone interact. energy: 1.162 local terms energy: -71.428354 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -343.588387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.588387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.665459 (E_RNA) where: Base-Base interactions energy: -246.821 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.561 local terms energy: -96.283573 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -26.036 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: 342 Temperature: 0.964286 Total energy: -324.625274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.625274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.677557 (E_RNA) where: Base-Base interactions energy: -220.550 where: short stacking energy: -95.164 Base-Backbone interact. energy: -1.150 local terms energy: -102.977957 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -26.925 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: 342 Temperature: 1.028571 Total energy: -335.955924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.955924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.068559 (E_RNA) where: Base-Base interactions energy: -240.697 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.211 local terms energy: -95.161104 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -25.798 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: 8 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -307.604726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.604726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.855985 (E_RNA) where: Base-Base interactions energy: -216.997 where: short stacking energy: -90.904 Base-Backbone interact. energy: -1.085 local terms energy: -89.773939 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -315.495449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.495449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.503992 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.166 local terms energy: -91.085469 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -290.807883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.807883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.895785 (E_RNA) where: Base-Base interactions energy: -219.709 where: short stacking energy: -85.454 Base-Backbone interact. energy: 2.360 local terms energy: -73.546457 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -276.381294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.381294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.595853 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -74.838 Base-Backbone interact. energy: -0.814 local terms energy: -74.616256 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -256.556297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.556297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.665685 (E_RNA) where: Base-Base interactions energy: -183.013 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.181 local terms energy: -73.472036 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -341.709868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.709868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.836260 (E_RNA) where: Base-Base interactions energy: -237.693 where: short stacking energy: -91.137 Base-Backbone interact. energy: -0.560 local terms energy: -103.583383 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -28.481 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: 4 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -338.490007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.490007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.546227 (E_RNA) where: Base-Base interactions energy: -247.956 where: short stacking energy: -103.003 Base-Backbone interact. energy: -0.276 local terms energy: -90.314363 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -22.195 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: 343 Temperature: 1.028571 Total energy: -323.415726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.415726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.523319 (E_RNA) where: Base-Base interactions energy: -220.946 where: short stacking energy: -86.443 Base-Backbone interact. energy: -1.489 local terms energy: -101.088106 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -321.404490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.404490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.518900 (E_RNA) where: Base-Base interactions energy: -225.926 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.067 local terms energy: -95.526152 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -24.831 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: 8 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -302.924846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.924846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.169276 (E_RNA) where: Base-Base interactions energy: -211.789 where: short stacking energy: -85.997 Base-Backbone interact. energy: -1.018 local terms energy: -90.361890 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -295.307073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.307073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.610512 (E_RNA) where: Base-Base interactions energy: -213.680 where: short stacking energy: -85.197 Base-Backbone interact. energy: -0.677 local terms energy: -81.253292 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -20.896 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: 7 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -300.162122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.162122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.211882 (E_RNA) where: Base-Base interactions energy: -223.969 where: short stacking energy: -84.858 Base-Backbone interact. energy: -0.208 local terms energy: -76.034537 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -19.783 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: 343 Temperature: 1.350000 Total energy: -283.072073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.072073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.433687 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.525 local terms energy: -78.470823 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -333.975607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.975607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.005077 (E_RNA) where: Base-Base interactions energy: -244.874 where: short stacking energy: -95.536 Base-Backbone interact. energy: -0.008 local terms energy: -89.123320 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -23.493 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: 344 Temperature: 0.964286 Total energy: -339.127602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.127602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.168274 (E_RNA) where: Base-Base interactions energy: -240.551 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.842 local terms energy: -97.775023 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -307.457286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.457286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.473589 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -88.215 Base-Backbone interact. energy: -0.360 local terms energy: -82.045890 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -317.141283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.141283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.252282 (E_RNA) where: Base-Base interactions energy: -231.751 where: short stacking energy: -94.375 Base-Backbone interact. energy: -0.903 local terms energy: -84.598848 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -300.514317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.514317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.763952 (E_RNA) where: Base-Base interactions energy: -213.892 where: short stacking energy: -81.488 Base-Backbone interact. energy: 0.746 local terms energy: -87.618189 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -20.056 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -305.477050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.477050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.524167 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -89.688 Base-Backbone interact. energy: 1.198 local terms energy: -88.942008 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -20.893 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: 6 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -288.333258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.333258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.513935 (E_RNA) where: Base-Base interactions energy: -206.510 where: short stacking energy: -81.870 Base-Backbone interact. energy: -1.381 local terms energy: -80.622913 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -282.353736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.353736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.607765 (E_RNA) where: Base-Base interactions energy: -203.106 where: short stacking energy: -77.337 Base-Backbone interact. energy: -0.649 local terms energy: -78.852326 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -329.570062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.570062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.694163 (E_RNA) where: Base-Base interactions energy: -242.261 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.151 local terms energy: -87.281914 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -326.658453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.658453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.662128 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.368 local terms energy: -90.894885 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -23.086 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: 345 Temperature: 1.028571 Total energy: -311.121948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.121948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.186014 (E_RNA) where: Base-Base interactions energy: -231.797 where: short stacking energy: -89.336 Base-Backbone interact. energy: 2.809 local terms energy: -82.197960 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -293.072729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.072729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.165814 (E_RNA) where: Base-Base interactions energy: -205.127 where: short stacking energy: -83.239 Base-Backbone interact. energy: 0.762 local terms energy: -88.800256 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -310.645329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.645329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.856806 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.394 local terms energy: -88.249033 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -293.563184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.563184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.698750 (E_RNA) where: Base-Base interactions energy: -211.720 where: short stacking energy: -81.085 Base-Backbone interact. energy: 0.139 local terms energy: -82.117122 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -21.410 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: 345 Temperature: 1.285714 Total energy: -264.818047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.818047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.178104 (E_RNA) where: Base-Base interactions energy: -202.829 where: short stacking energy: -77.683 Base-Backbone interact. energy: -0.616 local terms energy: -61.733737 where: bonds (distance) C4'-P energy: -4.286 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -273.824655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.824655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.892038 (E_RNA) where: Base-Base interactions energy: -199.408 where: short stacking energy: -69.328 Base-Backbone interact. energy: -0.665 local terms energy: -73.819066 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -328.797781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.797781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.854674 (E_RNA) where: Base-Base interactions energy: -238.811 where: short stacking energy: -92.707 Base-Backbone interact. energy: -1.432 local terms energy: -88.611686 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -21.304 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -315.944217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.944217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.986704 (E_RNA) where: Base-Base interactions energy: -234.353 where: short stacking energy: -90.879 Base-Backbone interact. energy: -0.805 local terms energy: -80.828164 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -22.621 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: 2 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -318.685605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.685605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.694190 (E_RNA) where: Base-Base interactions energy: -230.411 where: short stacking energy: -84.777 Base-Backbone interact. energy: -1.300 local terms energy: -86.982976 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -292.299399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.299399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.428294 (E_RNA) where: Base-Base interactions energy: -203.368 where: short stacking energy: -77.927 Base-Backbone interact. energy: -1.388 local terms energy: -87.672649 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -307.892614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.892614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.947298 (E_RNA) where: Base-Base interactions energy: -217.403 where: short stacking energy: -86.982 Base-Backbone interact. energy: 3.414 local terms energy: -93.958154 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -272.513751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.513751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.853340 (E_RNA) where: Base-Base interactions energy: -199.063 where: short stacking energy: -69.603 Base-Backbone interact. energy: -1.129 local terms energy: -72.661378 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -268.801791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.801791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.092070 (E_RNA) where: Base-Base interactions energy: -199.042 where: short stacking energy: -74.964 Base-Backbone interact. energy: 0.956 local terms energy: -71.006070 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -270.695105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.695105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.057800 (E_RNA) where: Base-Base interactions energy: -192.225 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.579 local terms energy: -78.253655 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -337.434495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.434495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.449801 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -94.329 Base-Backbone interact. energy: -0.232 local terms energy: -88.568543 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -23.155 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: 2 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -335.704652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.704652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.704652 (E_RNA) where: Base-Base interactions energy: -242.938 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.390 local terms energy: -92.376527 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -22.642 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -311.934058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.934058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.986135 (E_RNA) where: Base-Base interactions energy: -222.581 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.511 local terms energy: -88.893850 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -19.949 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: 8 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -303.909715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.909715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.965498 (E_RNA) where: Base-Base interactions energy: -213.077 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.668 local terms energy: -90.219856 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -17.613 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: 1 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -313.744870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.744870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.838392 (E_RNA) where: Base-Base interactions energy: -218.260 where: short stacking energy: -81.339 Base-Backbone interact. energy: -0.207 local terms energy: -95.371106 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -293.277931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.277931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.468286 (E_RNA) where: Base-Base interactions energy: -205.017 where: short stacking energy: -81.732 Base-Backbone interact. energy: -0.525 local terms energy: -87.926537 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -18.691 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: 3 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -271.489252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.489252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.545159 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -79.199 Base-Backbone interact. energy: 0.160 local terms energy: -67.487950 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -287.418327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.418327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.444873 (E_RNA) where: Base-Base interactions energy: -219.962 where: short stacking energy: -87.310 Base-Backbone interact. energy: -0.957 local terms energy: -66.525586 where: bonds (distance) C4'-P energy: -6.770 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -337.924497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.924497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.069809 (E_RNA) where: Base-Base interactions energy: -245.135 where: short stacking energy: -92.767 Base-Backbone interact. energy: -1.051 local terms energy: -91.884489 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -336.475125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.475125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559270 (E_RNA) where: Base-Base interactions energy: -243.552 where: short stacking energy: -95.066 Base-Backbone interact. energy: 0.857 local terms energy: -93.864168 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -25.104 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: 348 Temperature: 1.028571 Total energy: -310.591272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.591272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.884484 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.617 local terms energy: -86.456695 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -306.278542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.278542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.416579 (E_RNA) where: Base-Base interactions energy: -213.469 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.305 local terms energy: -92.642675 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -305.737735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.737735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.765941 (E_RNA) where: Base-Base interactions energy: -212.193 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.610 local terms energy: -92.962798 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -27.996 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -295.844719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.844719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.041641 (E_RNA) where: Base-Base interactions energy: -206.403 where: short stacking energy: -75.670 Base-Backbone interact. energy: 0.584 local terms energy: -90.222908 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -21.995 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: 3 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -282.007347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.007347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.591721 (E_RNA) where: Base-Base interactions energy: -202.021 where: short stacking energy: -86.254 Base-Backbone interact. energy: 1.600 local terms energy: -82.170725 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -249.632511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.632511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.872712 (E_RNA) where: Base-Base interactions energy: -181.265 where: short stacking energy: -58.316 Base-Backbone interact. energy: 3.288 local terms energy: -71.894931 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -11.353 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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -350.590041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.590041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.645886 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.965 local terms energy: -94.618475 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -340.434793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.434793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534888 (E_RNA) where: Base-Base interactions energy: -242.784 where: short stacking energy: -102.603 Base-Backbone interact. energy: -1.017 local terms energy: -96.733922 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -26.160 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: 349 Temperature: 1.028571 Total energy: -318.576807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.576807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.635925 (E_RNA) where: Base-Base interactions energy: -229.829 where: short stacking energy: -89.142 Base-Backbone interact. energy: 0.773 local terms energy: -89.579557 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -308.577196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.577196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.631542 (E_RNA) where: Base-Base interactions energy: -227.217 where: short stacking energy: -94.693 Base-Backbone interact. energy: -1.207 local terms energy: -80.207546 where: bonds (distance) C4'-P energy: -9.704 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -24.334 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: 1 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -320.879663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.879663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.279415 (E_RNA) where: Base-Base interactions energy: -221.001 where: short stacking energy: -94.314 Base-Backbone interact. energy: -1.320 local terms energy: -98.958739 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -306.097742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.097742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.228227 (E_RNA) where: Base-Base interactions energy: -219.995 where: short stacking energy: -88.579 Base-Backbone interact. energy: -0.271 local terms energy: -85.962241 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -275.050317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.050317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.226831 (E_RNA) where: Base-Base interactions energy: -201.163 where: short stacking energy: -80.369 Base-Backbone interact. energy: -1.337 local terms energy: -72.726073 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -273.898784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.898784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.964569 (E_RNA) where: Base-Base interactions energy: -194.558 where: short stacking energy: -72.992 Base-Backbone interact. energy: -0.544 local terms energy: -78.862604 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -326.914585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.914585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.971908 (E_RNA) where: Base-Base interactions energy: -238.464 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.658 local terms energy: -87.849598 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -18.550 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: 5 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -339.835949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.835949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.119965 (E_RNA) where: Base-Base interactions energy: -243.183 where: short stacking energy: -93.508 Base-Backbone interact. energy: -0.645 local terms energy: -96.292328 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -311.454489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.454489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.570587 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -87.517 Base-Backbone interact. energy: -0.539 local terms energy: -89.801343 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -22.289 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: 350 Temperature: 1.092857 Total energy: -310.291811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.291811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.482252 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -88.326 Base-Backbone interact. energy: -0.168 local terms energy: -75.184039 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -306.567990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.567990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.669158 (E_RNA) where: Base-Base interactions energy: -222.225 where: short stacking energy: -85.444 Base-Backbone interact. energy: 0.423 local terms energy: -84.867323 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -20.426 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: 7 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -296.005125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.005125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.119141 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.512 local terms energy: -84.200426 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -274.151560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.193173 (E_RNA) where: Base-Base interactions energy: -199.011 where: short stacking energy: -71.616 Base-Backbone interact. energy: -1.589 local terms energy: -73.593114 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -7.648 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -250.972190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.972190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.241427 (E_RNA) where: Base-Base interactions energy: -188.411 where: short stacking energy: -63.098 Base-Backbone interact. energy: -0.238 local terms energy: -62.593114 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -330.089251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.089251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.214789 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -98.491 Base-Backbone interact. energy: -1.436 local terms energy: -91.538178 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -19.573 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: 351 Temperature: 0.964286 Total energy: -340.234564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.234564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.358601 (E_RNA) where: Base-Base interactions energy: -242.271 where: short stacking energy: -99.093 Base-Backbone interact. energy: -1.101 local terms energy: -96.986142 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -21.927 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: 351 Temperature: 1.028571 Total energy: -315.570246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.005917 (E_RNA) where: Base-Base interactions energy: -221.908 where: short stacking energy: -86.085 Base-Backbone interact. energy: -0.691 local terms energy: -93.407009 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -310.084752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.084752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.233520 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.288 local terms energy: -89.313399 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -305.568188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.568188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.697170 (E_RNA) where: Base-Base interactions energy: -221.800 where: short stacking energy: -92.990 Base-Backbone interact. energy: 1.403 local terms energy: -85.299823 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -22.425 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: 6 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -274.247599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.247599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.526575 (E_RNA) where: Base-Base interactions energy: -199.248 where: short stacking energy: -80.642 Base-Backbone interact. energy: -0.386 local terms energy: -74.892736 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -303.351169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.351169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.432845 (E_RNA) where: Base-Base interactions energy: -217.648 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.802 local terms energy: -84.983240 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -245.858095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.858095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.144561 (E_RNA) where: Base-Base interactions energy: -176.509 where: short stacking energy: -61.012 Base-Backbone interact. energy: 0.074 local terms energy: -69.709638 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -333.267763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.267763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.392903 (E_RNA) where: Base-Base interactions energy: -241.268 where: short stacking energy: -102.116 Base-Backbone interact. energy: -0.935 local terms energy: -91.189734 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -21.153 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: 2 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -325.704991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.704991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.894352 (E_RNA) where: Base-Base interactions energy: -237.653 where: short stacking energy: -89.507 Base-Backbone interact. energy: -0.643 local terms energy: -87.597791 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -23.608 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: 352 Temperature: 1.028571 Total energy: -318.995549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.995549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.014319 (E_RNA) where: Base-Base interactions energy: -224.487 where: short stacking energy: -90.446 Base-Backbone interact. energy: 2.331 local terms energy: -96.858155 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -25.762 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: 352 Temperature: 1.092857 Total energy: -317.557235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.557235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656548 (E_RNA) where: Base-Base interactions energy: -224.809 where: short stacking energy: -95.995 Base-Backbone interact. energy: -0.541 local terms energy: -92.306216 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -24.081 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: 352 Temperature: 1.157143 Total energy: -312.978767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.978767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.029002 (E_RNA) where: Base-Base interactions energy: -226.365 where: short stacking energy: -85.760 Base-Backbone interact. energy: -0.990 local terms energy: -85.674197 where: bonds (distance) C4'-P energy: -8.016 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -282.347385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.347385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.384577 (E_RNA) where: Base-Base interactions energy: -201.676 where: short stacking energy: -70.532 Base-Backbone interact. energy: -1.792 local terms energy: -78.916046 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -254.542763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.542763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.659983 (E_RNA) where: Base-Base interactions energy: -186.886 where: short stacking energy: -72.685 Base-Backbone interact. energy: -0.879 local terms energy: -66.894791 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -12.516 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -283.714779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.714779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.971578 (E_RNA) where: Base-Base interactions energy: -202.157 where: short stacking energy: -79.007 Base-Backbone interact. energy: -1.454 local terms energy: -80.360911 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -336.963410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.963410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.164991 (E_RNA) where: Base-Base interactions energy: -247.526 where: short stacking energy: -92.091 Base-Backbone interact. energy: -1.195 local terms energy: -88.443498 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -22.147 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: 2 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -332.694614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.694614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.870016 (E_RNA) where: Base-Base interactions energy: -231.427 where: short stacking energy: -91.232 Base-Backbone interact. energy: -0.103 local terms energy: -101.339666 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -323.196712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.196712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.216018 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -86.104 Base-Backbone interact. energy: -0.310 local terms energy: -92.218477 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -26.140 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: 353 Temperature: 1.092857 Total energy: -321.008027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.008027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.147453 (E_RNA) where: Base-Base interactions energy: -221.801 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.519 local terms energy: -98.827417 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -27.007 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: 353 Temperature: 1.157143 Total energy: -305.476509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.476509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.834900 (E_RNA) where: Base-Base interactions energy: -213.816 where: short stacking energy: -78.694 Base-Backbone interact. energy: -1.678 local terms energy: -90.340514 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -284.702605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.702605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.739797 (E_RNA) where: Base-Base interactions energy: -204.783 where: short stacking energy: -73.152 Base-Backbone interact. energy: -1.790 local terms energy: -78.166786 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -253.538258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.538258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.843428 (E_RNA) where: Base-Base interactions energy: -179.690 where: short stacking energy: -66.733 Base-Backbone interact. energy: 0.583 local terms energy: -74.736421 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -286.575652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.575652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.612798 (E_RNA) where: Base-Base interactions energy: -203.635 where: short stacking energy: -74.973 Base-Backbone interact. energy: 0.925 local terms energy: -83.903178 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -336.955951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.955951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.086508 (E_RNA) where: Base-Base interactions energy: -238.858 where: short stacking energy: -90.451 Base-Backbone interact. energy: -1.214 local terms energy: -97.015003 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -330.488758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.488758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.533608 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -93.110 Base-Backbone interact. energy: -0.466 local terms energy: -98.051933 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -319.340562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.340562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.565740 (E_RNA) where: Base-Base interactions energy: -220.957 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.921 local terms energy: -97.687991 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -326.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.714449 (E_RNA) where: Base-Base interactions energy: -236.085 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.458 local terms energy: -90.170614 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -314.196883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.196883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.208259 (E_RNA) where: Base-Base interactions energy: -222.056 where: short stacking energy: -90.359 Base-Backbone interact. energy: -1.356 local terms energy: -90.796964 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -269.311343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.311343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.564351 (E_RNA) where: Base-Base interactions energy: -192.380 where: short stacking energy: -65.392 Base-Backbone interact. energy: -0.699 local terms energy: -76.485039 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -14.856 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: 7 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -292.585614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.585614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.715194 (E_RNA) where: Base-Base interactions energy: -216.468 where: short stacking energy: -87.484 Base-Backbone interact. energy: 0.519 local terms energy: -76.766880 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -258.837787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.837787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.030319 (E_RNA) where: Base-Base interactions energy: -196.345 where: short stacking energy: -70.248 Base-Backbone interact. energy: -0.438 local terms energy: -62.246814 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -327.663772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.663772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.767508 (E_RNA) where: Base-Base interactions energy: -224.280 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.869 local terms energy: -102.618357 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -23.107 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: 355 Temperature: 0.964286 Total energy: -314.138284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.138284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.182770 (E_RNA) where: Base-Base interactions energy: -225.613 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.754 local terms energy: -87.815357 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -24.919 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: 2 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -331.617693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.834704 (E_RNA) where: Base-Base interactions energy: -237.565 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.978 local terms energy: -93.292010 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -315.894101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.894101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.106419 (E_RNA) where: Base-Base interactions energy: -225.399 where: short stacking energy: -94.073 Base-Backbone interact. energy: -0.392 local terms energy: -90.316061 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -313.491598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.491598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.700552 (E_RNA) where: Base-Base interactions energy: -224.337 where: short stacking energy: -84.282 Base-Backbone interact. energy: -1.151 local terms energy: -88.212360 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -286.311166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.311166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.350099 (E_RNA) where: Base-Base interactions energy: -209.909 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.324 local terms energy: -76.117339 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -262.090475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.090475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.098368 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.600 local terms energy: -66.151842 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -279.923295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.923295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.385551 (E_RNA) where: Base-Base interactions energy: -199.272 where: short stacking energy: -63.618 Base-Backbone interact. energy: -0.863 local terms energy: -80.250397 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -330.718438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.718438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.811576 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.923 local terms energy: -100.894315 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -27.331 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: 356 Temperature: 0.964286 Total energy: -335.069351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.069351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.194657 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -101.219 Base-Backbone interact. energy: 1.897 local terms energy: -90.923924 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -319.588982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.588982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.758881 (E_RNA) where: Base-Base interactions energy: -224.110 where: short stacking energy: -92.025 Base-Backbone interact. energy: -0.786 local terms energy: -94.861991 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -25.641 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: 356 Temperature: 1.092857 Total energy: -303.997029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.997029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.285680 (E_RNA) where: Base-Base interactions energy: -216.431 where: short stacking energy: -84.640 Base-Backbone interact. energy: 1.497 local terms energy: -89.351825 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -291.135112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.135112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.238078 (E_RNA) where: Base-Base interactions energy: -210.880 where: short stacking energy: -79.879 Base-Backbone interact. energy: 1.149 local terms energy: -81.506832 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -306.665735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.665735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.830653 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -90.427 Base-Backbone interact. energy: -0.484 local terms energy: -87.049507 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -287.725426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.725426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.984456 (E_RNA) where: Base-Base interactions energy: -209.719 where: short stacking energy: -73.584 Base-Backbone interact. energy: 0.864 local terms energy: -79.129710 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -17.906 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -257.632802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.632802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.006288 (E_RNA) where: Base-Base interactions energy: -171.273 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.337 local terms energy: -86.395555 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -341.665998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.665998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.665998 (E_RNA) where: Base-Base interactions energy: -237.810 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.503 local terms energy: -103.353205 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 0.964286 Total energy: -326.800307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.800307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.083390 (E_RNA) where: Base-Base interactions energy: -233.527 where: short stacking energy: -93.866 Base-Backbone interact. energy: -1.117 local terms energy: -92.439280 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -20.401 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -324.994489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.994489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.089123 (E_RNA) where: Base-Base interactions energy: -237.523 where: short stacking energy: -95.738 Base-Backbone interact. energy: 0.112 local terms energy: -87.678336 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -301.326145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.326145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.613178 (E_RNA) where: Base-Base interactions energy: -216.171 where: short stacking energy: -79.754 Base-Backbone interact. energy: -0.642 local terms energy: -84.800625 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -19.429 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: 2 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -294.325336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.325336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.521457 (E_RNA) where: Base-Base interactions energy: -210.443 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.212 local terms energy: -83.866546 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -297.343333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.343333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.352954 (E_RNA) where: Base-Base interactions energy: -226.050 where: short stacking energy: -88.192 Base-Backbone interact. energy: -1.312 local terms energy: -69.991553 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -289.985485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.985485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.078028 (E_RNA) where: Base-Base interactions energy: -222.267 where: short stacking energy: -77.117 Base-Backbone interact. energy: 1.196 local terms energy: -69.006720 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -273.252996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.252996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.463297 (E_RNA) where: Base-Base interactions energy: -202.681 where: short stacking energy: -75.895 Base-Backbone interact. energy: -0.505 local terms energy: -70.277726 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -21.193 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -338.887878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.887878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.923581 (E_RNA) where: Base-Base interactions energy: -245.293 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.641 local terms energy: -92.989394 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -328.962582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.962582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.054051 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -103.018 Base-Backbone interact. energy: -0.359 local terms energy: -93.904568 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -314.529469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.529469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.666276 (E_RNA) where: Base-Base interactions energy: -221.858 where: short stacking energy: -88.191 Base-Backbone interact. energy: -0.372 local terms energy: -92.435733 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -312.258009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.258009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.698966 (E_RNA) where: Base-Base interactions energy: -231.153 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.360 local terms energy: -81.185877 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -18.520 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -289.857398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.857398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.893772 (E_RNA) where: Base-Base interactions energy: -209.675 where: short stacking energy: -80.430 Base-Backbone interact. energy: 1.101 local terms energy: -81.319813 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -290.140854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.140854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.300110 (E_RNA) where: Base-Base interactions energy: -208.399 where: short stacking energy: -73.523 Base-Backbone interact. energy: -0.127 local terms energy: -81.773903 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -278.718999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.718999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.864389 (E_RNA) where: Base-Base interactions energy: -205.676 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.235 local terms energy: -72.953084 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -284.106624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.106624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.532873 (E_RNA) where: Base-Base interactions energy: -200.847 where: short stacking energy: -73.856 Base-Backbone interact. energy: -0.353 local terms energy: -83.332169 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -345.965022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.965022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.039224 (E_RNA) where: Base-Base interactions energy: -250.116 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.516 local terms energy: -95.407416 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -19.232 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: 8 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -325.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.475347 (E_RNA) where: Base-Base interactions energy: -236.115 where: short stacking energy: -92.043 Base-Backbone interact. energy: -0.655 local terms energy: -88.705921 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -312.738978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.738978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.760715 (E_RNA) where: Base-Base interactions energy: -222.393 where: short stacking energy: -83.074 Base-Backbone interact. energy: -1.458 local terms energy: -88.909656 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -317.896828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.896828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.896828 (E_RNA) where: Base-Base interactions energy: -226.538 where: short stacking energy: -90.576 Base-Backbone interact. energy: -0.152 local terms energy: -91.206945 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -310.224913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.224913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.446390 (E_RNA) where: Base-Base interactions energy: -213.733 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.402 local terms energy: -96.311611 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -296.789203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.789203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.934646 (E_RNA) where: Base-Base interactions energy: -216.485 where: short stacking energy: -71.774 Base-Backbone interact. energy: -0.051 local terms energy: -80.398758 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -282.561775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.561775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.736831 (E_RNA) where: Base-Base interactions energy: -199.885 where: short stacking energy: -79.617 Base-Backbone interact. energy: -0.156 local terms energy: -82.696213 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -270.949919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.949919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.131922 (E_RNA) where: Base-Base interactions energy: -192.881 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.518 local terms energy: -77.733269 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -338.163338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.163338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.404192 (E_RNA) where: Base-Base interactions energy: -242.779 where: short stacking energy: -88.860 Base-Backbone interact. energy: -0.846 local terms energy: -94.779512 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -323.949331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.949331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.002457 (E_RNA) where: Base-Base interactions energy: -229.608 where: short stacking energy: -89.817 Base-Backbone interact. energy: -0.209 local terms energy: -94.184968 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -310.281398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.281398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.533095 (E_RNA) where: Base-Base interactions energy: -216.253 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.178 local terms energy: -94.102102 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -316.531302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.531302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.567918 (E_RNA) where: Base-Base interactions energy: -230.830 where: short stacking energy: -87.955 Base-Backbone interact. energy: -0.493 local terms energy: -85.245270 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -311.093030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.093030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.370953 (E_RNA) where: Base-Base interactions energy: -222.967 where: short stacking energy: -87.615 Base-Backbone interact. energy: -0.539 local terms energy: -87.864819 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -24.912 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: 1 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -297.245144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.245144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.302240 (E_RNA) where: Base-Base interactions energy: -214.354 where: short stacking energy: -71.978 Base-Backbone interact. energy: -0.351 local terms energy: -82.597146 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -295.528369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.528369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.675650 (E_RNA) where: Base-Base interactions energy: -204.628 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.298 local terms energy: -90.749897 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -272.316150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.316150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.439009 (E_RNA) where: Base-Base interactions energy: -191.126 where: short stacking energy: -71.085 Base-Backbone interact. energy: 1.438 local terms energy: -82.751021 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -332.415370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.415370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.537254 (E_RNA) where: Base-Base interactions energy: -241.330 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.507 local terms energy: -90.700233 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -19.053 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: 4 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -312.087738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.087738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.118009 (E_RNA) where: Base-Base interactions energy: -224.710 where: short stacking energy: -78.031 Base-Backbone interact. energy: -0.854 local terms energy: -86.553778 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -20.851 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: 361 Temperature: 1.028571 Total energy: -316.960626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.960626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.960626 (E_RNA) where: Base-Base interactions energy: -230.331 where: short stacking energy: -85.300 Base-Backbone interact. energy: -0.021 local terms energy: -86.608406 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 1.092857 Total energy: -319.257143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.257143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.328294 (E_RNA) where: Base-Base interactions energy: -227.839 where: short stacking energy: -89.610 Base-Backbone interact. energy: -1.039 local terms energy: -90.449708 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -304.893687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.893687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.036294 (E_RNA) where: Base-Base interactions energy: -217.863 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.618 local terms energy: -86.555555 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -286.767884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.767884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.813876 (E_RNA) where: Base-Base interactions energy: -205.508 where: short stacking energy: -66.337 Base-Backbone interact. energy: -0.534 local terms energy: -80.772844 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -16.243 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: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -298.636537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.636537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.801680 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.859 local terms energy: -87.915891 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -292.942584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.942584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.626072 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.957 local terms energy: -85.168788 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -336.807375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.807375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.917049 (E_RNA) where: Base-Base interactions energy: -251.197 where: short stacking energy: -97.066 Base-Backbone interact. energy: -0.998 local terms energy: -84.722281 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -324.578867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.578867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.603816 (E_RNA) where: Base-Base interactions energy: -223.520 where: short stacking energy: -84.977 Base-Backbone interact. energy: -0.332 local terms energy: -100.751537 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -23.370 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: 7 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -332.877172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.877172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899783 (E_RNA) where: Base-Base interactions energy: -236.832 where: short stacking energy: -84.672 Base-Backbone interact. energy: 1.247 local terms energy: -97.314249 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -325.567733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.567733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.666631 (E_RNA) where: Base-Base interactions energy: -232.597 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.425 local terms energy: -92.644528 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -22.004 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: 362 Temperature: 1.157143 Total energy: -306.807252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.807252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.093732 (E_RNA) where: Base-Base interactions energy: -220.018 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.447 local terms energy: -86.629615 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -287.616010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.616010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.652095 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.759 local terms energy: -74.762541 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -19.476 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: 1 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -306.177660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.177660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.392621 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.674 local terms energy: -81.458408 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -6.932 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -265.096012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.096012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.224443 (E_RNA) where: Base-Base interactions energy: -195.047 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.717 local terms energy: -69.460405 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -342.896693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.896693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.007196 (E_RNA) where: Base-Base interactions energy: -249.361 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.213 local terms energy: -93.433430 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -334.627535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.627535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.670082 (E_RNA) where: Base-Base interactions energy: -247.613 where: short stacking energy: -89.192 Base-Backbone interact. energy: 4.259 local terms energy: -91.315888 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -321.596889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.596889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.627566 (E_RNA) where: Base-Base interactions energy: -224.225 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.482 local terms energy: -96.920113 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -22.332 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: 363 Temperature: 1.092857 Total energy: -319.069255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.069255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.282041 (E_RNA) where: Base-Base interactions energy: -224.489 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.583 local terms energy: -94.209498 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -319.452185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.452185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.670245 (E_RNA) where: Base-Base interactions energy: -236.264 where: short stacking energy: -92.990 Base-Backbone interact. energy: 0.021 local terms energy: -83.427130 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -21.610 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: 1 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -300.871768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.871768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.199888 (E_RNA) where: Base-Base interactions energy: -222.027 where: short stacking energy: -91.441 Base-Backbone interact. energy: 2.235 local terms energy: -81.407956 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -9.600 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -278.136141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.136141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.403051 (E_RNA) where: Base-Base interactions energy: -194.686 where: short stacking energy: -73.222 Base-Backbone interact. energy: 0.129 local terms energy: -83.846319 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -19.815 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -258.316329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.316329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.707903 (E_RNA) where: Base-Base interactions energy: -182.781 where: short stacking energy: -62.716 Base-Backbone interact. energy: -0.850 local terms energy: -75.077485 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -346.808126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.815853 (E_RNA) where: Base-Base interactions energy: -255.115 where: short stacking energy: -95.780 Base-Backbone interact. energy: -0.281 local terms energy: -91.419063 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -323.395848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.395848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.484717 (E_RNA) where: Base-Base interactions energy: -234.714 where: short stacking energy: -87.243 Base-Backbone interact. energy: 3.684 local terms energy: -92.454598 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -23.009 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: 2 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -314.812822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.812822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.965241 (E_RNA) where: Base-Base interactions energy: -226.372 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.743 local terms energy: -87.850539 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -23.696 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: 4 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -310.804387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.804387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.943750 (E_RNA) where: Base-Base interactions energy: -221.837 where: short stacking energy: -87.331 Base-Backbone interact. energy: -1.095 local terms energy: -88.012204 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -318.884850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.884850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.036479 (E_RNA) where: Base-Base interactions energy: -231.595 where: short stacking energy: -98.109 Base-Backbone interact. energy: -1.224 local terms energy: -86.216833 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -302.378129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.378129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.755685 (E_RNA) where: Base-Base interactions energy: -208.915 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.740 local terms energy: -93.101213 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -265.265618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.265618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.400060 (E_RNA) where: Base-Base interactions energy: -186.192 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.081 local terms energy: -79.127386 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -19.360 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: 364 Temperature: 1.350000 Total energy: -281.789537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.789537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.302518 (E_RNA) where: Base-Base interactions energy: -209.222 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.623 local terms energy: -72.457317 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -335.034536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.034536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.111529 (E_RNA) where: Base-Base interactions energy: -241.752 where: short stacking energy: -91.301 Base-Backbone interact. energy: -1.364 local terms energy: -91.994824 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -333.660499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.660499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.718293 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.251 local terms energy: -94.100294 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -316.471980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.471980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.532963 (E_RNA) where: Base-Base interactions energy: -236.874 where: short stacking energy: -79.749 Base-Backbone interact. energy: 0.127 local terms energy: -79.786467 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -20.830 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: 8 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -306.950378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.950378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.040060 (E_RNA) where: Base-Base interactions energy: -215.073 where: short stacking energy: -89.307 Base-Backbone interact. energy: -0.875 local terms energy: -91.092159 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -314.465665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.465665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.497739 (E_RNA) where: Base-Base interactions energy: -227.148 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.553 local terms energy: -86.796750 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -304.382446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.382446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.425361 (E_RNA) where: Base-Base interactions energy: -220.696 where: short stacking energy: -89.518 Base-Backbone interact. energy: -0.208 local terms energy: -83.521211 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -299.745477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.745477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.802437 (E_RNA) where: Base-Base interactions energy: -216.451 where: short stacking energy: -80.876 Base-Backbone interact. energy: 0.407 local terms energy: -83.758613 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -21.959 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: 365 Temperature: 1.350000 Total energy: -261.611215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.611215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.217054 (E_RNA) where: Base-Base interactions energy: -180.335 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.516 local terms energy: -81.365339 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -341.387854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.387854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.450536 (E_RNA) where: Base-Base interactions energy: -252.422 where: short stacking energy: -94.099 Base-Backbone interact. energy: 0.085 local terms energy: -89.113721 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -20.982 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: 2 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -319.274962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.274962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.484203 (E_RNA) where: Base-Base interactions energy: -220.668 where: short stacking energy: -85.633 Base-Backbone interact. energy: -1.278 local terms energy: -97.538476 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -325.397511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.397511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.509175 (E_RNA) where: Base-Base interactions energy: -230.723 where: short stacking energy: -94.267 Base-Backbone interact. energy: -0.826 local terms energy: -93.960012 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -309.544906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.544906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.620524 (E_RNA) where: Base-Base interactions energy: -211.270 where: short stacking energy: -76.219 Base-Backbone interact. energy: -0.284 local terms energy: -98.066636 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.167 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: 366 Temperature: 1.157143 Total energy: -296.137853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.137853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.166132 (E_RNA) where: Base-Base interactions energy: -211.877 where: short stacking energy: -78.904 Base-Backbone interact. energy: -0.932 local terms energy: -83.357105 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -22.075 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: 366 Temperature: 1.221429 Total energy: -306.056980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.056980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.073964 (E_RNA) where: Base-Base interactions energy: -214.353 where: short stacking energy: -83.724 Base-Backbone interact. energy: -0.351 local terms energy: -91.370727 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -293.125174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.125174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.455291 (E_RNA) where: Base-Base interactions energy: -211.305 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.531 local terms energy: -81.619992 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -254.631323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.631323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.051297 (E_RNA) where: Base-Base interactions energy: -180.698 where: short stacking energy: -65.223 Base-Backbone interact. energy: -0.622 local terms energy: -73.731729 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -14.153 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: 367 Temperature: 0.900000 Total energy: -334.883779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.883779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.123132 (E_RNA) where: Base-Base interactions energy: -244.855 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.585 local terms energy: -89.682456 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -332.785206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.785206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.849458 (E_RNA) where: Base-Base interactions energy: -239.772 where: short stacking energy: -97.098 Base-Backbone interact. energy: -1.068 local terms energy: -92.009579 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -24.018 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: 2 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -313.160909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.160909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.174415 (E_RNA) where: Base-Base interactions energy: -219.515 where: short stacking energy: -87.595 Base-Backbone interact. energy: -0.387 local terms energy: -93.272188 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -25.060 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: 8 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -300.384840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.384840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.420971 (E_RNA) where: Base-Base interactions energy: -216.032 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.253 local terms energy: -84.135440 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -23.360 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: 367 Temperature: 1.157143 Total energy: -285.276020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.276020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.289689 (E_RNA) where: Base-Base interactions energy: -203.417 where: short stacking energy: -76.411 Base-Backbone interact. energy: -1.471 local terms energy: -80.401756 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -298.130113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.130113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.285383 (E_RNA) where: Base-Base interactions energy: -219.451 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.185 local terms energy: -78.649885 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -284.172273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.172273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.328079 (E_RNA) where: Base-Base interactions energy: -202.704 where: short stacking energy: -82.386 Base-Backbone interact. energy: -0.661 local terms energy: -80.963039 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -258.182393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.182393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.389902 (E_RNA) where: Base-Base interactions energy: -190.467 where: short stacking energy: -65.585 Base-Backbone interact. energy: 2.536 local terms energy: -70.458179 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -339.122761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.122761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.179652 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.346 local terms energy: -95.458927 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -339.428243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.428243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.734800 (E_RNA) where: Base-Base interactions energy: -246.054 where: short stacking energy: -99.074 Base-Backbone interact. energy: 0.152 local terms energy: -93.832120 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -322.131261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.131261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.179554 (E_RNA) where: Base-Base interactions energy: -235.610 where: short stacking energy: -94.037 Base-Backbone interact. energy: -0.824 local terms energy: -85.745722 where: bonds (distance) C4'-P energy: -9.252 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -302.577633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.577633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.577633 (E_RNA) where: Base-Base interactions energy: -214.591 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.293 local terms energy: -87.694126 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: -0.000 (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: 368 Temperature: 1.157143 Total energy: -297.104890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.104890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.245377 (E_RNA) where: Base-Base interactions energy: -216.996 where: short stacking energy: -80.448 Base-Backbone interact. energy: 0.145 local terms energy: -80.394437 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -17.938 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: 368 Temperature: 1.221429 Total energy: -288.965719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.965719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.230684 (E_RNA) where: Base-Base interactions energy: -202.547 where: short stacking energy: -79.782 Base-Backbone interact. energy: -0.172 local terms energy: -86.510886 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -23.944 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: 6 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -281.611350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.611350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.015373 (E_RNA) where: Base-Base interactions energy: -198.900 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.969 local terms energy: -82.146231 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -284.103453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.103453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.286227 (E_RNA) where: Base-Base interactions energy: -195.855 where: short stacking energy: -75.765 Base-Backbone interact. energy: -0.310 local terms energy: -88.121574 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -18.838 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -335.477224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.477224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601815 (E_RNA) where: Base-Base interactions energy: -233.836 where: short stacking energy: -99.327 Base-Backbone interact. energy: -0.786 local terms energy: -100.980075 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -337.401673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.401673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.532333 (E_RNA) where: Base-Base interactions energy: -242.743 where: short stacking energy: -95.654 Base-Backbone interact. energy: -0.880 local terms energy: -93.909351 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -24.595 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: 5 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -342.664293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.664293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.830325 (E_RNA) where: Base-Base interactions energy: -240.740 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.206 local terms energy: -101.883803 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -24.899 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: 2 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -292.076144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.076144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.302612 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.434 local terms energy: -86.991229 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -19.409 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: 369 Temperature: 1.157143 Total energy: -307.462373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.462373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.982345 (E_RNA) where: Base-Base interactions energy: -223.239 where: short stacking energy: -92.885 Base-Backbone interact. energy: -0.370 local terms energy: -84.373067 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -23.481 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -289.681114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.681114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.772981 (E_RNA) where: Base-Base interactions energy: -210.329 where: short stacking energy: -85.502 Base-Backbone interact. energy: -1.074 local terms energy: -78.370075 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -285.609853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.609853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.884292 (E_RNA) where: Base-Base interactions energy: -205.836 where: short stacking energy: -80.509 Base-Backbone interact. energy: -1.825 local terms energy: -78.224097 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -272.570053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.570053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.756660 (E_RNA) where: Base-Base interactions energy: -196.932 where: short stacking energy: -79.267 Base-Backbone interact. energy: 0.291 local terms energy: -76.116006 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -333.688418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.688418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.719152 (E_RNA) where: Base-Base interactions energy: -235.768 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.497 local terms energy: -97.454091 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -319.323679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.323679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.346795 (E_RNA) where: Base-Base interactions energy: -230.909 where: short stacking energy: -88.584 Base-Backbone interact. energy: -0.274 local terms energy: -88.163599 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -329.204347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.204347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.364864 (E_RNA) where: Base-Base interactions energy: -239.923 where: short stacking energy: -96.326 Base-Backbone interact. energy: -0.757 local terms energy: -88.684590 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -295.067393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.067393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.228806 (E_RNA) where: Base-Base interactions energy: -212.394 where: short stacking energy: -77.130 Base-Backbone interact. energy: -0.421 local terms energy: -82.414190 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -17.605 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: 4 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -298.933313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.933313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.060264 (E_RNA) where: Base-Base interactions energy: -215.797 where: short stacking energy: -84.013 Base-Backbone interact. energy: -0.304 local terms energy: -82.958901 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -20.068 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: 6 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -289.250933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.250933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.491805 (E_RNA) where: Base-Base interactions energy: -218.252 where: short stacking energy: -93.222 Base-Backbone interact. energy: -1.203 local terms energy: -70.036692 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -285.806190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.806190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.883993 (E_RNA) where: Base-Base interactions energy: -201.178 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.913 local terms energy: -83.792796 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -257.098301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.098301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.271634 (E_RNA) where: Base-Base interactions energy: -183.276 where: short stacking energy: -66.650 Base-Backbone interact. energy: 0.382 local terms energy: -74.378061 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -331.414543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.414543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.495620 (E_RNA) where: Base-Base interactions energy: -234.033 where: short stacking energy: -93.438 Base-Backbone interact. energy: -0.523 local terms energy: -96.939189 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -23.781 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: 371 Temperature: 0.964286 Total energy: -349.957806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.957806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.963320 (E_RNA) where: Base-Base interactions energy: -251.145 where: short stacking energy: -94.714 Base-Backbone interact. energy: 0.992 local terms energy: -99.809828 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -321.121626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.121626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.221322 (E_RNA) where: Base-Base interactions energy: -227.007 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.342 local terms energy: -93.872331 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -305.589499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.589499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.652870 (E_RNA) where: Base-Base interactions energy: -222.434 where: short stacking energy: -87.152 Base-Backbone interact. energy: 0.309 local terms energy: -83.527497 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -19.114 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: 2 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -299.684936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.684936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.755741 (E_RNA) where: Base-Base interactions energy: -212.405 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.603 local terms energy: -86.748304 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -16.100 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: 3 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -287.279952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.279952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.614588 (E_RNA) where: Base-Base interactions energy: -195.901 where: short stacking energy: -72.184 Base-Backbone interact. energy: 0.108 local terms energy: -91.822122 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -289.517246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.517246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.720207 (E_RNA) where: Base-Base interactions energy: -212.390 where: short stacking energy: -79.065 Base-Backbone interact. energy: -0.212 local terms energy: -77.117625 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -18.449 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -271.548690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.548690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.160300 (E_RNA) where: Base-Base interactions energy: -199.871 where: short stacking energy: -71.545 Base-Backbone interact. energy: -1.261 local terms energy: -71.029059 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -350.662754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.662754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.736781 (E_RNA) where: Base-Base interactions energy: -254.328 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.113 local terms energy: -96.296369 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -26.490 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: 8 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -338.233735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.233735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.354018 (E_RNA) where: Base-Base interactions energy: -242.824 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.813 local terms energy: -94.717364 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -321.015506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.015506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.067222 (E_RNA) where: Base-Base interactions energy: -224.261 where: short stacking energy: -88.916 Base-Backbone interact. energy: -0.906 local terms energy: -95.899981 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -22.498 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: 372 Temperature: 1.092857 Total energy: -294.853913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.853913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.935126 (E_RNA) where: Base-Base interactions energy: -208.685 where: short stacking energy: -74.723 Base-Backbone interact. energy: -0.736 local terms energy: -85.514820 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -275.457431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.457431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.460413 (E_RNA) where: Base-Base interactions energy: -198.781 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.746 local terms energy: -75.933753 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -12.033 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: 372 Temperature: 1.221429 Total energy: -297.832531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.832531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.048711 (E_RNA) where: Base-Base interactions energy: -211.813 where: short stacking energy: -85.739 Base-Backbone interact. energy: 1.381 local terms energy: -87.616919 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -274.283420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.283420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.369698 (E_RNA) where: Base-Base interactions energy: -191.363 where: short stacking energy: -75.509 Base-Backbone interact. energy: -1.221 local terms energy: -81.785335 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -271.573913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.573913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.635282 (E_RNA) where: Base-Base interactions energy: -194.240 where: short stacking energy: -72.866 Base-Backbone interact. energy: -0.838 local terms energy: -76.557128 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -347.949563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.949563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.985799 (E_RNA) where: Base-Base interactions energy: -255.343 where: short stacking energy: -96.113 Base-Backbone interact. energy: -0.194 local terms energy: -92.448162 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -334.744272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.744272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.866627 (E_RNA) where: Base-Base interactions energy: -240.808 where: short stacking energy: -99.128 Base-Backbone interact. energy: -1.226 local terms energy: -92.832607 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -24.518 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: 373 Temperature: 1.028571 Total energy: -331.314813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.314813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.442952 (E_RNA) where: Base-Base interactions energy: -230.435 where: short stacking energy: -101.852 Base-Backbone interact. energy: -1.052 local terms energy: -99.956310 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -26.982 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: 4 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -301.126142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.126142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.530166 (E_RNA) where: Base-Base interactions energy: -230.093 where: short stacking energy: -83.061 Base-Backbone interact. energy: -0.315 local terms energy: -71.122307 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -290.156082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.156082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.629370 (E_RNA) where: Base-Base interactions energy: -211.267 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.605 local terms energy: -78.758298 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -299.018379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.018379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.208783 (E_RNA) where: Base-Base interactions energy: -217.668 where: short stacking energy: -85.986 Base-Backbone interact. energy: 2.329 local terms energy: -83.870302 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -284.140164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.140164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.348946 (E_RNA) where: Base-Base interactions energy: -202.325 where: short stacking energy: -79.596 Base-Backbone interact. energy: 0.489 local terms energy: -82.512119 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -267.201778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.201778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.508285 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -75.810 Base-Backbone interact. energy: 1.884 local terms energy: -63.732973 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -2.479 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -349.226538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.226538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.447947 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.255 local terms energy: -93.576474 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -339.696087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.696087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.733684 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -97.608 Base-Backbone interact. energy: -0.301 local terms energy: -97.197778 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -328.753202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.753202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.879267 (E_RNA) where: Base-Base interactions energy: -227.931 where: short stacking energy: -97.185 Base-Backbone interact. energy: -1.243 local terms energy: -99.705191 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -24.962 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: 4 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -307.809321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.809321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.981990 (E_RNA) where: Base-Base interactions energy: -228.306 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.261 local terms energy: -79.414986 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -16.351 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: 2 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -310.974985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.974985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.150878 (E_RNA) where: Base-Base interactions energy: -216.143 where: short stacking energy: -85.942 Base-Backbone interact. energy: -0.304 local terms energy: -94.704310 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -272.641724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.641724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.802680 (E_RNA) where: Base-Base interactions energy: -203.438 where: short stacking energy: -72.292 Base-Backbone interact. energy: -0.127 local terms energy: -69.237581 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -15.862 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: 374 Temperature: 1.285714 Total energy: -286.756088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.756088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.998816 (E_RNA) where: Base-Base interactions energy: -202.237 where: short stacking energy: -80.946 Base-Backbone interact. energy: -1.052 local terms energy: -83.708939 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -282.743599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.743599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.927096 (E_RNA) where: Base-Base interactions energy: -199.552 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.626 local terms energy: -82.748870 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -18.889 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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -338.038515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.038515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.050247 (E_RNA) where: Base-Base interactions energy: -244.112 where: short stacking energy: -99.648 Base-Backbone interact. energy: -1.021 local terms energy: -92.917425 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -331.585076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.585076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.585076 (E_RNA) where: Base-Base interactions energy: -239.009 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.455 local terms energy: -92.120660 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.028571 Total energy: -318.592474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.592474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.977336 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.921 local terms energy: -90.489082 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -309.107587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.107587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.239684 (E_RNA) where: Base-Base interactions energy: -223.478 where: short stacking energy: -80.189 Base-Backbone interact. energy: 0.190 local terms energy: -85.951678 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -284.267001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.267001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.433407 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -87.221 Base-Backbone interact. energy: -0.462 local terms energy: -74.710593 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -290.395826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.395826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.499849 (E_RNA) where: Base-Base interactions energy: -212.344 where: short stacking energy: -76.920 Base-Backbone interact. energy: -1.393 local terms energy: -76.762821 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -14.401 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: 3 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -283.105702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.105702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.157664 (E_RNA) where: Base-Base interactions energy: -207.924 where: short stacking energy: -74.311 Base-Backbone interact. energy: -0.872 local terms energy: -74.360776 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -281.544077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.544077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.597793 (E_RNA) where: Base-Base interactions energy: -207.932 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.364 local terms energy: -73.302642 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -337.169928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.169928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.169928 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -95.509 Base-Backbone interact. energy: -0.289 local terms energy: -91.418086 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (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: 376 Temperature: 0.964286 Total energy: -343.678965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.678965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.749308 (E_RNA) where: Base-Base interactions energy: -252.655 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.325 local terms energy: -90.768994 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -320.181170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.181170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.517293 (E_RNA) where: Base-Base interactions energy: -226.627 where: short stacking energy: -84.654 Base-Backbone interact. energy: -1.179 local terms energy: -92.710961 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -308.969312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.969312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.983612 (E_RNA) where: Base-Base interactions energy: -216.162 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.342 local terms energy: -92.479339 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -293.309417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.309417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.418404 (E_RNA) where: Base-Base interactions energy: -214.417 where: short stacking energy: -80.067 Base-Backbone interact. energy: -1.901 local terms energy: -77.101140 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -285.562541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.562541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.676589 (E_RNA) where: Base-Base interactions energy: -209.161 where: short stacking energy: -74.854 Base-Backbone interact. energy: -0.393 local terms energy: -76.122840 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -17.102 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: 1 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -280.551957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.551957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.957716 (E_RNA) where: Base-Base interactions energy: -193.764 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.747 local terms energy: -86.445972 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -16.952 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -280.532436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.532436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.590612 (E_RNA) where: Base-Base interactions energy: -203.226 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.388 local terms energy: -76.975970 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -16.494 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: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -344.300763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.300763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.430499 (E_RNA) where: Base-Base interactions energy: -238.949 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.942 local terms energy: -104.539605 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -344.875170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.875170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.928794 (E_RNA) where: Base-Base interactions energy: -254.908 where: short stacking energy: -100.810 Base-Backbone interact. energy: -0.218 local terms energy: -89.802779 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -329.965905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.965905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.156016 (E_RNA) where: Base-Base interactions energy: -227.712 where: short stacking energy: -93.439 Base-Backbone interact. energy: -1.546 local terms energy: -100.897565 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -26.024 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: 377 Temperature: 1.092857 Total energy: -312.683657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.683657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.782062 (E_RNA) where: Base-Base interactions energy: -227.439 where: short stacking energy: -94.913 Base-Backbone interact. energy: 0.500 local terms energy: -85.842710 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -22.435 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: 2 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -305.064232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.064232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.202533 (E_RNA) where: Base-Base interactions energy: -216.699 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.778 local terms energy: -87.725352 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -21.900 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: 1 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -273.066372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.066372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.183739 (E_RNA) where: Base-Base interactions energy: -207.505 where: short stacking energy: -82.720 Base-Backbone interact. energy: -0.046 local terms energy: -65.632860 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -278.572022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.572022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.818804 (E_RNA) where: Base-Base interactions energy: -199.349 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.433 local terms energy: -79.036539 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -272.472696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.472696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.514038 (E_RNA) where: Base-Base interactions energy: -195.962 where: short stacking energy: -73.705 Base-Backbone interact. energy: -0.438 local terms energy: -76.114420 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -342.087938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.087938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.164420 (E_RNA) where: Base-Base interactions energy: -243.852 where: short stacking energy: -95.850 Base-Backbone interact. energy: -0.835 local terms energy: -97.477920 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -331.238628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.238628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.375904 (E_RNA) where: Base-Base interactions energy: -239.099 where: short stacking energy: -90.809 Base-Backbone interact. energy: 0.204 local terms energy: -92.480382 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -22.465 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: 378 Temperature: 1.028571 Total energy: -335.548031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.548031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.548031 (E_RNA) where: Base-Base interactions energy: -238.475 where: short stacking energy: -90.056 Base-Backbone interact. energy: -0.731 local terms energy: -96.342212 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (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: 378 Temperature: 1.092857 Total energy: -298.388608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.388608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.629980 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -87.617 Base-Backbone interact. energy: -0.278 local terms energy: -75.701774 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -301.641225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.641225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.838168 (E_RNA) where: Base-Base interactions energy: -211.982 where: short stacking energy: -84.045 Base-Backbone interact. energy: -0.324 local terms energy: -89.531766 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -274.437271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.437271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.783596 (E_RNA) where: Base-Base interactions energy: -203.292 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.615 local terms energy: -70.876626 where: bonds (distance) C4'-P energy: -7.694 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -295.850588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.850588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.948386 (E_RNA) where: Base-Base interactions energy: -206.669 where: short stacking energy: -78.163 Base-Backbone interact. energy: -0.537 local terms energy: -88.741966 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -17.131 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -280.116870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.116870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.403262 (E_RNA) where: Base-Base interactions energy: -201.486 where: short stacking energy: -68.955 Base-Backbone interact. energy: 4.412 local terms energy: -83.329213 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -341.020085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.020085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.239927 (E_RNA) where: Base-Base interactions energy: -245.116 where: short stacking energy: -99.535 Base-Backbone interact. energy: -1.016 local terms energy: -95.107986 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -26.165 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -333.420729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.420729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.519848 (E_RNA) where: Base-Base interactions energy: -242.147 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.225 local terms energy: -91.147437 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -316.192555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.192555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.236496 (E_RNA) where: Base-Base interactions energy: -226.513 where: short stacking energy: -84.888 Base-Backbone interact. energy: -0.418 local terms energy: -89.305279 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -319.067533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.067533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.068645 (E_RNA) where: Base-Base interactions energy: -230.876 where: short stacking energy: -84.994 Base-Backbone interact. energy: -1.129 local terms energy: -87.064061 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -297.193390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.193390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.624855 (E_RNA) where: Base-Base interactions energy: -220.242 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.429 local terms energy: -76.953990 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -289.587694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.587694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.806640 (E_RNA) where: Base-Base interactions energy: -202.492 where: short stacking energy: -77.209 Base-Backbone interact. energy: 0.218 local terms energy: -87.532600 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -19.490 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: 1 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -267.342267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.342267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.406619 (E_RNA) where: Base-Base interactions energy: -202.723 where: short stacking energy: -75.157 Base-Backbone interact. energy: -0.406 local terms energy: -64.277767 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -279.438056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.438056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.637155 (E_RNA) where: Base-Base interactions energy: -198.474 where: short stacking energy: -66.147 Base-Backbone interact. energy: -1.253 local terms energy: -79.909539 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -352.967870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.967870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.029634 (E_RNA) where: Base-Base interactions energy: -246.018 where: short stacking energy: -99.268 Base-Backbone interact. energy: 0.223 local terms energy: -107.234699 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -27.328 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: 380 Temperature: 0.964286 Total energy: -322.784557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.784557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.894024 (E_RNA) where: Base-Base interactions energy: -234.933 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.990 local terms energy: -86.970441 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -307.560705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.560705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.613673 (E_RNA) where: Base-Base interactions energy: -217.597 where: short stacking energy: -80.949 Base-Backbone interact. energy: -0.548 local terms energy: -89.468407 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -304.575019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.575019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.721079 (E_RNA) where: Base-Base interactions energy: -222.447 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.060 local terms energy: -82.214627 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -18.602 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -306.122041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.122041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.422676 (E_RNA) where: Base-Base interactions energy: -225.537 where: short stacking energy: -86.417 Base-Backbone interact. energy: -0.981 local terms energy: -79.904323 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -291.282126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.282126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.413370 (E_RNA) where: Base-Base interactions energy: -208.765 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.555 local terms energy: -82.093273 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -272.771837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.771837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.115513 (E_RNA) where: Base-Base interactions energy: -201.244 where: short stacking energy: -72.126 Base-Backbone interact. energy: -1.552 local terms energy: -70.319121 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -19.039 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: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -261.017008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.017008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.162700 (E_RNA) where: Base-Base interactions energy: -186.954 where: short stacking energy: -72.747 Base-Backbone interact. energy: 4.623 local terms energy: -78.831691 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -328.838204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.838204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.843006 (E_RNA) where: Base-Base interactions energy: -237.090 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.369 local terms energy: -91.383590 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -23.034 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: 381 Temperature: 0.964286 Total energy: -315.078665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.078665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191545 (E_RNA) where: Base-Base interactions energy: -224.563 where: short stacking energy: -84.900 Base-Backbone interact. energy: -0.305 local terms energy: -90.324073 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.958 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -311.692436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.692436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.816985 (E_RNA) where: Base-Base interactions energy: -220.859 where: short stacking energy: -81.374 Base-Backbone interact. energy: -0.485 local terms energy: -90.473094 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -309.684159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.684159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.907284 (E_RNA) where: Base-Base interactions energy: -217.022 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.973 local terms energy: -91.911493 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -315.998300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.998300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.029960 (E_RNA) where: Base-Base interactions energy: -230.775 where: short stacking energy: -90.847 Base-Backbone interact. energy: 0.562 local terms energy: -85.816383 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -21.693 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: 381 Temperature: 1.221429 Total energy: -287.043424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.043424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.129776 (E_RNA) where: Base-Base interactions energy: -204.910 where: short stacking energy: -78.159 Base-Backbone interact. energy: -1.220 local terms energy: -80.999520 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -272.652226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.652226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.781259 (E_RNA) where: Base-Base interactions energy: -193.592 where: short stacking energy: -74.344 Base-Backbone interact. energy: -0.119 local terms energy: -79.070640 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -280.795646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.795646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.003504 (E_RNA) where: Base-Base interactions energy: -199.360 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.782 local terms energy: -80.861434 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -335.737937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.737937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.872949 (E_RNA) where: Base-Base interactions energy: -237.397 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.460 local terms energy: -98.015824 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -23.917 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: 382 Temperature: 0.964286 Total energy: -318.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.311662 (E_RNA) where: Base-Base interactions energy: -216.636 where: short stacking energy: -90.722 Base-Backbone interact. energy: -0.655 local terms energy: -101.020879 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -25.510 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: 6 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -320.055577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.055577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.106103 (E_RNA) where: Base-Base interactions energy: -232.594 where: short stacking energy: -96.130 Base-Backbone interact. energy: -0.332 local terms energy: -87.179436 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -24.159 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: 382 Temperature: 1.092857 Total energy: -303.674124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.674124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.732071 (E_RNA) where: Base-Base interactions energy: -212.681 where: short stacking energy: -82.764 Base-Backbone interact. energy: -0.294 local terms energy: -90.757131 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -20.606 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: 382 Temperature: 1.157143 Total energy: -309.595686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.595686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.631901 (E_RNA) where: Base-Base interactions energy: -227.071 where: short stacking energy: -90.044 Base-Backbone interact. energy: -0.227 local terms energy: -82.334453 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -279.614205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.614205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.685536 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -70.627 Base-Backbone interact. energy: -0.414 local terms energy: -75.138972 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -288.940025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.940025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.007452 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -77.688 Base-Backbone interact. energy: -0.255 local terms energy: -88.485209 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -279.694181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.694181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.747215 (E_RNA) where: Base-Base interactions energy: -207.455 where: short stacking energy: -84.734 Base-Backbone interact. energy: -0.203 local terms energy: -72.089324 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -18.281 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: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -347.910112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.910112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.946966 (E_RNA) where: Base-Base interactions energy: -244.580 where: short stacking energy: -97.140 Base-Backbone interact. energy: -0.873 local terms energy: -102.494459 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -25.336 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: 383 Temperature: 0.964286 Total energy: -330.012590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.012590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.103599 (E_RNA) where: Base-Base interactions energy: -234.097 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.338 local terms energy: -95.667998 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -24.178 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: 383 Temperature: 1.028571 Total energy: -319.778252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.778252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.919942 (E_RNA) where: Base-Base interactions energy: -222.278 where: short stacking energy: -84.674 Base-Backbone interact. energy: -1.306 local terms energy: -96.336166 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -20.886 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: 383 Temperature: 1.092857 Total energy: -317.397115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.397115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.467163 (E_RNA) where: Base-Base interactions energy: -226.817 where: short stacking energy: -87.821 Base-Backbone interact. energy: -0.219 local terms energy: -90.431885 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -24.960 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: 383 Temperature: 1.157143 Total energy: -299.914198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.914198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.058497 (E_RNA) where: Base-Base interactions energy: -214.953 where: short stacking energy: -83.623 Base-Backbone interact. energy: -0.930 local terms energy: -84.175669 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -305.301206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.301206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.418057 (E_RNA) where: Base-Base interactions energy: -221.164 where: short stacking energy: -81.015 Base-Backbone interact. energy: -0.524 local terms energy: -83.729983 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -299.373759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.373759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.682473 (E_RNA) where: Base-Base interactions energy: -219.353 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.559 local terms energy: -79.770303 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -9.165 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -285.914171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.914171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.325977 (E_RNA) where: Base-Base interactions energy: -202.221 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.552 local terms energy: -83.552575 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -334.741526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.741526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.802880 (E_RNA) where: Base-Base interactions energy: -233.771 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.961 local terms energy: -100.071769 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -336.363417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.363417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.491527 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -92.068 Base-Backbone interact. energy: -0.832 local terms energy: -101.088222 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -23.477 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: 5 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -310.757687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.757687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.074042 (E_RNA) where: Base-Base interactions energy: -225.240 where: short stacking energy: -81.474 Base-Backbone interact. energy: -0.741 local terms energy: -85.092922 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -314.668532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.668532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.814554 (E_RNA) where: Base-Base interactions energy: -221.069 where: short stacking energy: -88.469 Base-Backbone interact. energy: -2.215 local terms energy: -91.530224 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -289.468369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.468369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.562079 (E_RNA) where: Base-Base interactions energy: -214.333 where: short stacking energy: -71.258 Base-Backbone interact. energy: -1.372 local terms energy: -73.857589 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -299.763712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.763712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.845819 (E_RNA) where: Base-Base interactions energy: -211.256 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.577 local terms energy: -88.012616 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -284.120066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.120066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.352281 (E_RNA) where: Base-Base interactions energy: -217.447 where: short stacking energy: -83.794 Base-Backbone interact. energy: -0.841 local terms energy: -66.064461 where: bonds (distance) C4'-P energy: -5.378 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -24.814 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -274.893566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.893566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.003814 (E_RNA) where: Base-Base interactions energy: -196.842 where: short stacking energy: -75.611 Base-Backbone interact. energy: -0.283 local terms energy: -77.879299 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -331.481434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.481434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.511396 (E_RNA) where: Base-Base interactions energy: -240.488 where: short stacking energy: -96.408 Base-Backbone interact. energy: -0.471 local terms energy: -90.552458 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -22.825 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: 5 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -318.838342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.838342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.838342 (E_RNA) where: Base-Base interactions energy: -226.798 where: short stacking energy: -84.121 Base-Backbone interact. energy: 1.165 local terms energy: -93.205009 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -318.458693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.458693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.664613 (E_RNA) where: Base-Base interactions energy: -232.127 where: short stacking energy: -103.491 Base-Backbone interact. energy: -0.886 local terms energy: -85.651997 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -27.697 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: 385 Temperature: 1.092857 Total energy: -311.721391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.721391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.929853 (E_RNA) where: Base-Base interactions energy: -215.425 where: short stacking energy: -83.589 Base-Backbone interact. energy: -0.536 local terms energy: -95.968801 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -21.938 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: 8 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -306.042978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.042978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.224213 (E_RNA) where: Base-Base interactions energy: -218.745 where: short stacking energy: -76.570 Base-Backbone interact. energy: -1.002 local terms energy: -86.477435 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -22.331 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: 385 Temperature: 1.221429 Total energy: -265.525748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.525748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.784896 (E_RNA) where: Base-Base interactions energy: -190.011 where: short stacking energy: -71.456 Base-Backbone interact. energy: -1.046 local terms energy: -74.727645 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -285.901252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.901252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.015422 (E_RNA) where: Base-Base interactions energy: -202.110 where: short stacking energy: -74.790 Base-Backbone interact. energy: 0.768 local terms energy: -84.673534 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -263.051138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.051138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.402082 (E_RNA) where: Base-Base interactions energy: -192.343 where: short stacking energy: -79.186 Base-Backbone interact. energy: -0.222 local terms energy: -70.837141 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -339.618313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.618313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.758969 (E_RNA) where: Base-Base interactions energy: -245.714 where: short stacking energy: -98.164 Base-Backbone interact. energy: 0.172 local terms energy: -94.217151 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -21.801 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: 386 Temperature: 0.964286 Total energy: -325.119307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.119307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.215794 (E_RNA) where: Base-Base interactions energy: -234.230 where: short stacking energy: -90.245 Base-Backbone interact. energy: -1.606 local terms energy: -89.380304 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -22.319 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: 386 Temperature: 1.028571 Total energy: -294.992374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.992374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.517738 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -81.443 Base-Backbone interact. energy: 0.264 local terms energy: -89.232760 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -313.033689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.033689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.045307 (E_RNA) where: Base-Base interactions energy: -220.393 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.443 local terms energy: -92.209582 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -308.201055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.201055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.362263 (E_RNA) where: Base-Base interactions energy: -225.608 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.812 local terms energy: -81.941679 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -283.558952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.558952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.753578 (E_RNA) where: Base-Base interactions energy: -199.693 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.439 local terms energy: -83.620950 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -20.233 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: 4 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -283.059711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.059711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.264110 (E_RNA) where: Base-Base interactions energy: -202.928 where: short stacking energy: -88.009 Base-Backbone interact. energy: -0.553 local terms energy: -79.782244 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -250.491166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.491166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.611676 (E_RNA) where: Base-Base interactions energy: -184.215 where: short stacking energy: -70.555 Base-Backbone interact. energy: 1.810 local terms energy: -68.207089 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -6.184 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -338.963800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.963800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.154901 (E_RNA) where: Base-Base interactions energy: -246.183 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.388 local terms energy: -92.583644 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -23.682 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: 5 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -338.438864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.438864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.438864 (E_RNA) where: Base-Base interactions energy: -243.066 where: short stacking energy: -95.691 Base-Backbone interact. energy: 0.753 local terms energy: -96.126229 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (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: 387 Temperature: 1.028571 Total energy: -313.791163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.791163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.981077 (E_RNA) where: Base-Base interactions energy: -221.286 where: short stacking energy: -92.343 Base-Backbone interact. energy: -0.877 local terms energy: -91.817302 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -22.401 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: 8 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -320.446699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.446699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.674643 (E_RNA) where: Base-Base interactions energy: -226.326 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.675 local terms energy: -93.674224 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -26.942 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: 387 Temperature: 1.157143 Total energy: -316.832313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.832313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.960281 (E_RNA) where: Base-Base interactions energy: -229.371 where: short stacking energy: -88.054 Base-Backbone interact. energy: -1.215 local terms energy: -86.374003 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -24.842 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: 4 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -309.063566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.063566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.281364 (E_RNA) where: Base-Base interactions energy: -222.330 where: short stacking energy: -86.418 Base-Backbone interact. energy: -0.606 local terms energy: -86.345850 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -299.917716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.917716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.940796 (E_RNA) where: Base-Base interactions energy: -204.539 where: short stacking energy: -73.358 Base-Backbone interact. energy: 0.035 local terms energy: -95.436500 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -252.844211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.844211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.389740 (E_RNA) where: Base-Base interactions energy: -189.643 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.343 local terms energy: -63.404246 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -7.733 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -346.373217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.373217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.510273 (E_RNA) where: Base-Base interactions energy: -243.824 where: short stacking energy: -95.456 Base-Backbone interact. energy: -0.398 local terms energy: -102.288207 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -24.710 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: 6 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -333.266139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.266139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.308604 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.296 local terms energy: -93.855272 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -22.764 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: 388 Temperature: 1.028571 Total energy: -326.436246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.436246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.478500 (E_RNA) where: Base-Base interactions energy: -236.948 where: short stacking energy: -92.475 Base-Backbone interact. energy: 0.157 local terms energy: -89.687433 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -23.814 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: 1 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -312.116458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.116458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.176541 (E_RNA) where: Base-Base interactions energy: -223.958 where: short stacking energy: -86.546 Base-Backbone interact. energy: -0.417 local terms energy: -87.801530 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -311.558468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.558468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.695067 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -87.308 Base-Backbone interact. energy: -0.182 local terms energy: -88.720782 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -301.599944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.599944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.857935 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.276 local terms energy: -80.569502 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -298.025090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.025090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.056956 (E_RNA) where: Base-Base interactions energy: -217.955 where: short stacking energy: -86.864 Base-Backbone interact. energy: -0.516 local terms energy: -79.585843 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -259.619466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.619466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.964818 (E_RNA) where: Base-Base interactions energy: -184.910 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.155 local terms energy: -74.899779 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -15.028 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -342.203632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.203632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.340520 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -92.659 Base-Backbone interact. energy: -0.432 local terms energy: -95.484231 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -23.674 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: 8 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -326.137572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.137572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.265151 (E_RNA) where: Base-Base interactions energy: -226.425 where: short stacking energy: -92.133 Base-Backbone interact. energy: -0.613 local terms energy: -99.227492 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -320.963030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.963030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.991124 (E_RNA) where: Base-Base interactions energy: -236.341 where: short stacking energy: -90.013 Base-Backbone interact. energy: 2.858 local terms energy: -87.508669 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -23.189 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: 1 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -318.396553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.396553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.547950 (E_RNA) where: Base-Base interactions energy: -226.240 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.630 local terms energy: -91.678137 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -22.125 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: 4 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -319.149366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.149366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.240979 (E_RNA) where: Base-Base interactions energy: -229.939 where: short stacking energy: -94.677 Base-Backbone interact. energy: -1.045 local terms energy: -88.256889 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -25.859 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: 389 Temperature: 1.221429 Total energy: -297.433741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.433741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.539096 (E_RNA) where: Base-Base interactions energy: -203.334 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.382 local terms energy: -93.823859 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -304.062055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.062055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.117914 (E_RNA) where: Base-Base interactions energy: -219.256 where: short stacking energy: -83.728 Base-Backbone interact. energy: -0.425 local terms energy: -84.437059 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -252.673847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.673847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.774441 (E_RNA) where: Base-Base interactions energy: -190.166 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.793 local terms energy: -61.815315 where: bonds (distance) C4'-P energy: -8.369 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -346.314931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.314931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.402176 (E_RNA) where: Base-Base interactions energy: -254.259 where: short stacking energy: -99.517 Base-Backbone interact. energy: 4.036 local terms energy: -96.178843 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -22.811 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: 8 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -331.541460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.541460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.688036 (E_RNA) where: Base-Base interactions energy: -237.496 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.632 local terms energy: -93.560344 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -322.171988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.171988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.315548 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -91.830 Base-Backbone interact. energy: -0.099 local terms energy: -94.192829 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -313.008052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.008052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.087714 (E_RNA) where: Base-Base interactions energy: -222.750 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.344 local terms energy: -89.993345 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -20.286 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: 3 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -300.255681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.255681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.333604 (E_RNA) where: Base-Base interactions energy: -212.040 where: short stacking energy: -76.914 Base-Backbone interact. energy: -0.596 local terms energy: -87.697766 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -318.196589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.196589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.230758 (E_RNA) where: Base-Base interactions energy: -235.708 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.741 local terms energy: -81.782048 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -25.234 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: 390 Temperature: 1.285714 Total energy: -278.272074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.272074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.956237 (E_RNA) where: Base-Base interactions energy: -212.242 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.183 local terms energy: -66.531742 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -10.832 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -255.775113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.775113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.240434 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.645 local terms energy: -72.910887 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -333.404880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.404880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.474745 (E_RNA) where: Base-Base interactions energy: -243.886 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.629 local terms energy: -88.959556 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -21.231 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: 391 Temperature: 0.964286 Total energy: -326.062606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.062606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.062606 (E_RNA) where: Base-Base interactions energy: -227.067 where: short stacking energy: -89.310 Base-Backbone interact. energy: 0.064 local terms energy: -99.059366 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 1.028571 Total energy: -330.413069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.413069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.423887 (E_RNA) where: Base-Base interactions energy: -239.021 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.950 local terms energy: -90.453038 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -293.063993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.063993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.066125 (E_RNA) where: Base-Base interactions energy: -213.638 where: short stacking energy: -83.319 Base-Backbone interact. energy: -0.076 local terms energy: -79.352661 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -289.556708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.556708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.843074 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -66.997 Base-Backbone interact. energy: -0.258 local terms energy: -87.680301 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -20.686 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: 391 Temperature: 1.221429 Total energy: -295.534491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.534491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.609082 (E_RNA) where: Base-Base interactions energy: -220.242 where: short stacking energy: -84.077 Base-Backbone interact. energy: -1.966 local terms energy: -73.400800 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -291.362348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.362348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.513850 (E_RNA) where: Base-Base interactions energy: -208.044 where: short stacking energy: -82.618 Base-Backbone interact. energy: -0.639 local terms energy: -82.831253 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -241.927960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.927960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.138250 (E_RNA) where: Base-Base interactions energy: -181.389 where: short stacking energy: -69.961 Base-Backbone interact. energy: -0.773 local terms energy: -59.975896 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -14.640 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -340.757766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.757766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.830511 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.048 local terms energy: -94.219323 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -24.794 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: 392 Temperature: 0.964286 Total energy: -332.942994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.942994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942994 (E_RNA) where: Base-Base interactions energy: -234.126 where: short stacking energy: -92.109 Base-Backbone interact. energy: -0.323 local terms energy: -98.493764 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -305.414664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.414664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.663228 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.354 local terms energy: -78.180582 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -329.910841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.910841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.984760 (E_RNA) where: Base-Base interactions energy: -232.290 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.458 local terms energy: -97.236060 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -330.691354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.691354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.884020 (E_RNA) where: Base-Base interactions energy: -237.371 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.391 local terms energy: -93.122401 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -25.261 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: 392 Temperature: 1.221429 Total energy: -286.847599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.847599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.951051 (E_RNA) where: Base-Base interactions energy: -202.944 where: short stacking energy: -77.761 Base-Backbone interact. energy: -0.477 local terms energy: -83.530046 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -289.566001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.566001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.799863 (E_RNA) where: Base-Base interactions energy: -216.130 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.992 local terms energy: -72.677924 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -22.271 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -252.284538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.284538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.462356 (E_RNA) where: Base-Base interactions energy: -185.171 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.476 local terms energy: -66.816081 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -341.016857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.016857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.143212 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -103.858 Base-Backbone interact. energy: -0.157 local terms energy: -86.636783 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -311.812599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.846366 (E_RNA) where: Base-Base interactions energy: -219.257 where: short stacking energy: -83.570 Base-Backbone interact. energy: -0.170 local terms energy: -92.419434 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -23.364 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: 393 Temperature: 1.028571 Total energy: -326.959738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.959738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.971780 (E_RNA) where: Base-Base interactions energy: -237.668 where: short stacking energy: -95.431 Base-Backbone interact. energy: 0.174 local terms energy: -89.478490 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -311.756737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.756737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.827664 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -95.076 Base-Backbone interact. energy: -1.264 local terms energy: -72.602952 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -296.264974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.264974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.691877 (E_RNA) where: Base-Base interactions energy: -217.857 where: short stacking energy: -83.955 Base-Backbone interact. energy: 0.054 local terms energy: -78.888475 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -19.104 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: 4 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -312.432726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.432726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.644181 (E_RNA) where: Base-Base interactions energy: -225.293 where: short stacking energy: -82.361 Base-Backbone interact. energy: 2.362 local terms energy: -89.713530 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -285.071722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.071722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.217063 (E_RNA) where: Base-Base interactions energy: -213.545 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.546 local terms energy: -71.125780 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -260.637424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.637424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.743741 (E_RNA) where: Base-Base interactions energy: -193.071 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.370 local terms energy: -67.302496 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -340.072613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.072613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.208047 (E_RNA) where: Base-Base interactions energy: -251.064 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.370 local terms energy: -88.774411 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -24.433 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: 6 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -320.911602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.911602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.995818 (E_RNA) where: Base-Base interactions energy: -230.181 where: short stacking energy: -79.614 Base-Backbone interact. energy: -0.776 local terms energy: -90.039018 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -21.198 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: 7 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -324.719360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.719360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.766336 (E_RNA) where: Base-Base interactions energy: -227.060 where: short stacking energy: -93.704 Base-Backbone interact. energy: -0.288 local terms energy: -97.417349 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -316.761933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.761933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.970436 (E_RNA) where: Base-Base interactions energy: -224.233 where: short stacking energy: -87.721 Base-Backbone interact. energy: -0.468 local terms energy: -92.270191 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -314.631413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.631413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.889710 (E_RNA) where: Base-Base interactions energy: -230.466 where: short stacking energy: -88.766 Base-Backbone interact. energy: 1.148 local terms energy: -85.571942 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -20.999 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: 8 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -302.837211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.837211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.884434 (E_RNA) where: Base-Base interactions energy: -217.106 where: short stacking energy: -90.729 Base-Backbone interact. energy: 0.696 local terms energy: -86.474562 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -291.050266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.050266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.754517 (E_RNA) where: Base-Base interactions energy: -213.065 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.845 local terms energy: -77.844359 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -254.516299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.516299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.631815 (E_RNA) where: Base-Base interactions energy: -175.427 where: short stacking energy: -61.653 Base-Backbone interact. energy: -1.217 local terms energy: -77.987709 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -343.528323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.528323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.728840 (E_RNA) where: Base-Base interactions energy: -246.155 where: short stacking energy: -97.870 Base-Backbone interact. energy: -0.283 local terms energy: -97.291365 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -318.605550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.605550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.614544 (E_RNA) where: Base-Base interactions energy: -218.846 where: short stacking energy: -92.982 Base-Backbone interact. energy: -0.920 local terms energy: -98.847880 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -321.198479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.198479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520498 (E_RNA) where: Base-Base interactions energy: -233.667 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.460 local terms energy: -87.394071 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -325.892256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.892256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.991563 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -88.835 Base-Backbone interact. energy: 2.748 local terms energy: -90.488712 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -300.847590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.847590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.909520 (E_RNA) where: Base-Base interactions energy: -214.923 where: short stacking energy: -77.887 Base-Backbone interact. energy: -0.825 local terms energy: -85.162119 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -299.077817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.077817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.215872 (E_RNA) where: Base-Base interactions energy: -213.010 where: short stacking energy: -85.443 Base-Backbone interact. energy: 1.425 local terms energy: -87.630509 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -275.669083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.669083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.807135 (E_RNA) where: Base-Base interactions energy: -198.990 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.391 local terms energy: -76.425812 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -251.760476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.760476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.831398 (E_RNA) where: Base-Base interactions energy: -185.890 where: short stacking energy: -61.646 Base-Backbone interact. energy: -1.640 local terms energy: -64.301643 where: bonds (distance) C4'-P energy: -8.183 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -334.975071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.975071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.009802 (E_RNA) where: Base-Base interactions energy: -240.211 where: short stacking energy: -92.054 Base-Backbone interact. energy: -1.588 local terms energy: -93.210834 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -342.721861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.721861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.747981 (E_RNA) where: Base-Base interactions energy: -242.790 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.812 local terms energy: -99.145516 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -22.587 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: 4 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -305.661725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.661725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.985944 (E_RNA) where: Base-Base interactions energy: -215.161 where: short stacking energy: -84.194 Base-Backbone interact. energy: 1.052 local terms energy: -91.877227 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -311.647391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.647391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828715 (E_RNA) where: Base-Base interactions energy: -228.896 where: short stacking energy: -84.629 Base-Backbone interact. energy: -0.625 local terms energy: -82.307948 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -292.759567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.759567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.867757 (E_RNA) where: Base-Base interactions energy: -211.138 where: short stacking energy: -77.130 Base-Backbone interact. energy: -1.344 local terms energy: -80.385207 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -18.011 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: 1 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -291.508638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.508638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.521054 (E_RNA) where: Base-Base interactions energy: -213.146 where: short stacking energy: -78.268 Base-Backbone interact. energy: -0.164 local terms energy: -78.211083 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -284.789468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.789468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.887096 (E_RNA) where: Base-Base interactions energy: -206.805 where: short stacking energy: -74.307 Base-Backbone interact. energy: -0.407 local terms energy: -77.675020 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -260.279620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.279620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.753829 (E_RNA) where: Base-Base interactions energy: -189.770 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.924 local terms energy: -70.059373 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -340.361786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.361786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.385564 (E_RNA) where: Base-Base interactions energy: -241.954 where: short stacking energy: -95.665 Base-Backbone interact. energy: -1.080 local terms energy: -97.351231 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -323.360499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.360499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.475371 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.906 local terms energy: -103.185926 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -24.360 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: 397 Temperature: 1.028571 Total energy: -313.293392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.293392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.376255 (E_RNA) where: Base-Base interactions energy: -223.765 where: short stacking energy: -84.389 Base-Backbone interact. energy: 1.259 local terms energy: -90.871022 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -312.309225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.309225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.486823 (E_RNA) where: Base-Base interactions energy: -231.727 where: short stacking energy: -93.361 Base-Backbone interact. energy: 0.067 local terms energy: -80.827309 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -20.212 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: 3 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -304.774798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.774798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.914787 (E_RNA) where: Base-Base interactions energy: -209.497 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.802 local terms energy: -94.616454 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -18.755 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: 8 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -273.133626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.133626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.381156 (E_RNA) where: Base-Base interactions energy: -192.863 where: short stacking energy: -76.132 Base-Backbone interact. energy: -1.639 local terms energy: -78.878695 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -266.592140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.592140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.694226 (E_RNA) where: Base-Base interactions energy: -204.407 where: short stacking energy: -73.967 Base-Backbone interact. energy: -0.032 local terms energy: -62.255324 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: 0.708 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -257.747852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.747852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.463077 (E_RNA) where: Base-Base interactions energy: -187.629 where: short stacking energy: -72.159 Base-Backbone interact. energy: 1.904 local terms energy: -72.737963 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -338.639301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.639301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.681772 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.905 local terms energy: -95.005364 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -22.469 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: 7 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -324.927687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.927687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.199617 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -89.654 Base-Backbone interact. energy: 2.928 local terms energy: -92.636316 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -311.265497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.265497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.276896 (E_RNA) where: Base-Base interactions energy: -233.793 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.550 local terms energy: -76.934329 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -332.007916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.007916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.094217 (E_RNA) where: Base-Base interactions energy: -236.581 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.476 local terms energy: -95.037527 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -22.248 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: 3 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -286.931506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.931506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.946583 (E_RNA) where: Base-Base interactions energy: -202.401 where: short stacking energy: -78.005 Base-Backbone interact. energy: 0.013 local terms energy: -84.558615 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -16.080 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: 8 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -285.331249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.331249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.455819 (E_RNA) where: Base-Base interactions energy: -201.671 where: short stacking energy: -75.645 Base-Backbone interact. energy: -0.521 local terms energy: -83.263616 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -17.159 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: 1 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -287.498555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.498555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.644146 (E_RNA) where: Base-Base interactions energy: -208.069 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.612 local terms energy: -78.963453 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -260.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.882379 (E_RNA) where: Base-Base interactions energy: -184.992 where: short stacking energy: -66.193 Base-Backbone interact. energy: -0.703 local terms energy: -75.186735 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -12.414 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: 399 Temperature: 0.900000 Total energy: -336.000411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.000411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.001696 (E_RNA) where: Base-Base interactions energy: -246.367 where: short stacking energy: -94.796 Base-Backbone interact. energy: 0.445 local terms energy: -90.079510 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -21.332 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: 6 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -321.030119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.030119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.031565 (E_RNA) where: Base-Base interactions energy: -233.570 where: short stacking energy: -83.423 Base-Backbone interact. energy: -1.288 local terms energy: -86.173088 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -315.377591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.377591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.584398 (E_RNA) where: Base-Base interactions energy: -227.713 where: short stacking energy: -86.482 Base-Backbone interact. energy: 0.140 local terms energy: -88.010955 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -328.078138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.078138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.331590 (E_RNA) where: Base-Base interactions energy: -234.260 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.864 local terms energy: -93.207997 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -25.531 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -290.490525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.490525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.557373 (E_RNA) where: Base-Base interactions energy: -205.816 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.097 local terms energy: -84.643779 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -23.353 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: 1 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -294.702387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.702387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.787557 (E_RNA) where: Base-Base interactions energy: -219.631 where: short stacking energy: -77.656 Base-Backbone interact. energy: -0.633 local terms energy: -74.524221 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -283.844954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.844954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.052586 (E_RNA) where: Base-Base interactions energy: -208.082 where: short stacking energy: -82.290 Base-Backbone interact. energy: -0.406 local terms energy: -75.564296 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -259.206615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.206615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.223296 (E_RNA) where: Base-Base interactions energy: -191.465 where: short stacking energy: -69.559 Base-Backbone interact. energy: -0.483 local terms energy: -67.276126 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -9.592 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -339.636359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.636359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.702847 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -99.714 Base-Backbone interact. energy: -0.488 local terms energy: -100.527877 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -327.173972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.173972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.346513 (E_RNA) where: Base-Base interactions energy: -232.458 where: short stacking energy: -93.735 Base-Backbone interact. energy: -1.028 local terms energy: -93.860760 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -324.615564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.615564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.833730 (E_RNA) where: Base-Base interactions energy: -236.477 where: short stacking energy: -97.817 Base-Backbone interact. energy: -1.179 local terms energy: -87.177307 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -306.251458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.251458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.575038 (E_RNA) where: Base-Base interactions energy: -234.936 where: short stacking energy: -90.387 Base-Backbone interact. energy: -0.047 local terms energy: -71.592018 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -294.030570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.030570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.333225 (E_RNA) where: Base-Base interactions energy: -201.965 where: short stacking energy: -78.234 Base-Backbone interact. energy: -0.705 local terms energy: -91.662869 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -22.377 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: 3 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -282.194238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.194238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.431610 (E_RNA) where: Base-Base interactions energy: -204.669 where: short stacking energy: -84.378 Base-Backbone interact. energy: -0.438 local terms energy: -77.324707 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -260.041279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.041279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.124205 (E_RNA) where: Base-Base interactions energy: -205.399 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.985 local terms energy: -53.740812 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -11.247 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -273.319601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.395276 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -73.138 Base-Backbone interact. energy: -1.203 local terms energy: -71.543398 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -17.155 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -337.888246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.888246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.948519 (E_RNA) where: Base-Base interactions energy: -240.125 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.205 local terms energy: -97.618265 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -25.471 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: 401 Temperature: 0.964286 Total energy: -327.369094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.369094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.481209 (E_RNA) where: Base-Base interactions energy: -230.190 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.060 local terms energy: -97.231091 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -25.040 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: 7 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -308.991016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.991016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.207471 (E_RNA) where: Base-Base interactions energy: -227.338 where: short stacking energy: -82.666 Base-Backbone interact. energy: 0.074 local terms energy: -81.943462 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -22.933 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: 401 Temperature: 1.092857 Total energy: -319.502075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.502075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.653580 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -88.514 Base-Backbone interact. energy: -0.605 local terms energy: -88.367250 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -22.595 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: 1 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -292.230020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.230020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.354310 (E_RNA) where: Base-Base interactions energy: -203.142 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.713 local terms energy: -88.499220 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -296.570070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.570070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.584160 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -82.707 Base-Backbone interact. energy: 0.094 local terms energy: -74.232715 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -247.894530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.894530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.182680 (E_RNA) where: Base-Base interactions energy: -181.028 where: short stacking energy: -72.001 Base-Backbone interact. energy: -0.021 local terms energy: -67.133716 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -12.827 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: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -260.289671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.289671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.683146 (E_RNA) where: Base-Base interactions energy: -184.923 where: short stacking energy: -67.277 Base-Backbone interact. energy: -0.380 local terms energy: -75.380525 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -338.872049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.872049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.138906 (E_RNA) where: Base-Base interactions energy: -240.817 where: short stacking energy: -96.118 Base-Backbone interact. energy: -0.575 local terms energy: -97.746487 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -22.503 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: 5 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -337.652883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.652883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.656659 (E_RNA) where: Base-Base interactions energy: -243.352 where: short stacking energy: -106.992 Base-Backbone interact. energy: -1.213 local terms energy: -93.090981 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -328.668634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.668634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.830153 (E_RNA) where: Base-Base interactions energy: -236.393 where: short stacking energy: -90.104 Base-Backbone interact. energy: -0.227 local terms energy: -92.210374 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -320.262906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.262906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.329863 (E_RNA) where: Base-Base interactions energy: -233.675 where: short stacking energy: -88.835 Base-Backbone interact. energy: -0.711 local terms energy: -85.943763 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -310.847006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.847006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.892304 (E_RNA) where: Base-Base interactions energy: -221.882 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.890 local terms energy: -88.120111 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -22.193 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: 402 Temperature: 1.221429 Total energy: -291.830021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.830021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.047935 (E_RNA) where: Base-Base interactions energy: -210.727 where: short stacking energy: -77.110 Base-Backbone interact. energy: -1.134 local terms energy: -80.187241 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -255.911472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.911472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.930153 (E_RNA) where: Base-Base interactions energy: -191.250 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.789 local terms energy: -63.891204 where: bonds (distance) C4'-P energy: -9.185 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -261.574972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.574972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.014794 (E_RNA) where: Base-Base interactions energy: -190.259 where: short stacking energy: -74.476 Base-Backbone interact. energy: 1.265 local terms energy: -73.020182 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -327.466326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.466326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.511382 (E_RNA) where: Base-Base interactions energy: -227.305 where: short stacking energy: -94.550 Base-Backbone interact. energy: -0.716 local terms energy: -99.490683 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -23.061 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: 403 Temperature: 0.964286 Total energy: -343.831056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.836020 (E_RNA) where: Base-Base interactions energy: -247.316 where: short stacking energy: -90.770 Base-Backbone interact. energy: -0.290 local terms energy: -96.230425 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -326.578409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.664574 (E_RNA) where: Base-Base interactions energy: -234.230 where: short stacking energy: -96.577 Base-Backbone interact. energy: -0.473 local terms energy: -91.961296 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -305.416508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.416508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.443842 (E_RNA) where: Base-Base interactions energy: -220.509 where: short stacking energy: -91.078 Base-Backbone interact. energy: 0.172 local terms energy: -85.106695 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -306.311211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.311211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.599824 (E_RNA) where: Base-Base interactions energy: -222.582 where: short stacking energy: -88.889 Base-Backbone interact. energy: -0.761 local terms energy: -83.256608 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -22.889 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: 1 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -288.987033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.987033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.182382 (E_RNA) where: Base-Base interactions energy: -209.223 where: short stacking energy: -80.286 Base-Backbone interact. energy: -0.712 local terms energy: -79.247036 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -21.835 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: 2 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -258.102384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.102384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.366983 (E_RNA) where: Base-Base interactions energy: -193.078 where: short stacking energy: -61.728 Base-Backbone interact. energy: 1.339 local terms energy: -66.628236 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -14.760 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -276.415465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.415465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.438818 (E_RNA) where: Base-Base interactions energy: -193.403 where: short stacking energy: -71.128 Base-Backbone interact. energy: -0.991 local terms energy: -82.045347 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -338.885565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.885565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.910246 (E_RNA) where: Base-Base interactions energy: -248.207 where: short stacking energy: -93.552 Base-Backbone interact. energy: 0.115 local terms energy: -90.818697 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -331.398908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.398908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.493044 (E_RNA) where: Base-Base interactions energy: -234.184 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.196 local terms energy: -97.113733 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -23.054 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: 4 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -320.737277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.737277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.741326 (E_RNA) where: Base-Base interactions energy: -239.726 where: short stacking energy: -97.306 Base-Backbone interact. energy: -0.262 local terms energy: -80.752797 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -309.116232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.116232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.339229 (E_RNA) where: Base-Base interactions energy: -220.037 where: short stacking energy: -87.169 Base-Backbone interact. energy: -0.730 local terms energy: -88.572906 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -298.969978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.969978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.995568 (E_RNA) where: Base-Base interactions energy: -213.819 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.495 local terms energy: -84.681836 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -300.038758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.038758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.132648 (E_RNA) where: Base-Base interactions energy: -221.215 where: short stacking energy: -86.474 Base-Backbone interact. energy: 1.902 local terms energy: -80.819604 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -21.967 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: 8 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -253.535495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.535495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.819386 (E_RNA) where: Base-Base interactions energy: -185.829 where: short stacking energy: -60.820 Base-Backbone interact. energy: -0.420 local terms energy: -67.570406 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -288.829196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.829196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.085988 (E_RNA) where: Base-Base interactions energy: -212.359 where: short stacking energy: -74.775 Base-Backbone interact. energy: -0.669 local terms energy: -76.058114 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -340.450389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.450389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.497190 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -97.596 Base-Backbone interact. energy: -0.349 local terms energy: -93.006676 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -21.669 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: 405 Temperature: 0.964286 Total energy: -331.184891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.184891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.272737 (E_RNA) where: Base-Base interactions energy: -233.418 where: short stacking energy: -98.869 Base-Backbone interact. energy: -0.219 local terms energy: -97.635476 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -317.712011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.712011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.922518 (E_RNA) where: Base-Base interactions energy: -222.709 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.130 local terms energy: -95.084031 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -299.447154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.447154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.466474 (E_RNA) where: Base-Base interactions energy: -213.293 where: short stacking energy: -76.534 Base-Backbone interact. energy: -0.860 local terms energy: -85.313131 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -19.586 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: 405 Temperature: 1.157143 Total energy: -285.060473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.060473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.243081 (E_RNA) where: Base-Base interactions energy: -202.202 where: short stacking energy: -75.255 Base-Backbone interact. energy: -0.935 local terms energy: -82.105980 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -20.159 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: 3 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -296.906373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.906373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.941777 (E_RNA) where: Base-Base interactions energy: -217.855 where: short stacking energy: -85.167 Base-Backbone interact. energy: 0.729 local terms energy: -79.815806 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -23.563 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: 8 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -251.179234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.179234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.434040 (E_RNA) where: Base-Base interactions energy: -179.582 where: short stacking energy: -64.953 Base-Backbone interact. energy: 0.831 local terms energy: -72.683294 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -289.980516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.980516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.047660 (E_RNA) where: Base-Base interactions energy: -222.087 where: short stacking energy: -72.130 Base-Backbone interact. energy: -0.361 local terms energy: -67.599593 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -337.520033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.520033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.536919 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -97.442 Base-Backbone interact. energy: -0.420 local terms energy: -92.823205 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -326.562026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.562026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.720800 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -94.191 Base-Backbone interact. energy: -1.009 local terms energy: -85.934450 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -25.240 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: 6 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -321.526907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.526907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.664430 (E_RNA) where: Base-Base interactions energy: -225.561 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.909 local terms energy: -95.194777 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -20.116 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: 7 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -293.033020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.033020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.126416 (E_RNA) where: Base-Base interactions energy: -210.351 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.341 local terms energy: -82.434602 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -286.372415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.372415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.498802 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -77.613 Base-Backbone interact. energy: -1.222 local terms energy: -70.485980 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -293.096527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.096527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.645313 (E_RNA) where: Base-Base interactions energy: -207.849 where: short stacking energy: -69.630 Base-Backbone interact. energy: -0.862 local terms energy: -84.934877 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -19.503 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -297.510910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.510910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.593350 (E_RNA) where: Base-Base interactions energy: -215.258 where: short stacking energy: -82.673 Base-Backbone interact. energy: 0.257 local terms energy: -82.592525 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -21.157 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: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -244.084426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.084426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.456696 (E_RNA) where: Base-Base interactions energy: -176.840 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.668 local terms energy: -66.949084 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -347.607816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.607816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.661759 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.300 local terms energy: -93.270349 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -24.561 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: 6 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -332.928570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.928570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.066950 (E_RNA) where: Base-Base interactions energy: -235.554 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.971 local terms energy: -96.541804 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -23.750 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: 407 Temperature: 1.028571 Total energy: -334.005106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.005106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.217774 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.349 local terms energy: -93.109364 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -294.517178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.517178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.758473 (E_RNA) where: Base-Base interactions energy: -210.744 where: short stacking energy: -78.389 Base-Backbone interact. energy: 1.276 local terms energy: -85.290072 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -291.800709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.800709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.135405 (E_RNA) where: Base-Base interactions energy: -212.087 where: short stacking energy: -81.663 Base-Backbone interact. energy: 1.493 local terms energy: -81.541486 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -295.732070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.732070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.138672 (E_RNA) where: Base-Base interactions energy: -204.410 where: short stacking energy: -87.370 Base-Backbone interact. energy: -1.013 local terms energy: -90.715180 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -290.510882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.510882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.749258 (E_RNA) where: Base-Base interactions energy: -209.366 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.623 local terms energy: -80.760147 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -274.655058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.655058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.856903 (E_RNA) where: Base-Base interactions energy: -197.038 where: short stacking energy: -75.648 Base-Backbone interact. energy: 0.228 local terms energy: -78.047001 where: bonds (distance) C4'-P energy: -6.903 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -337.952822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.952822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.024450 (E_RNA) where: Base-Base interactions energy: -241.438 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.542 local terms energy: -96.044856 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -22.447 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: 6 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -329.390952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.390952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.443843 (E_RNA) where: Base-Base interactions energy: -234.509 where: short stacking energy: -97.331 Base-Backbone interact. energy: -0.685 local terms energy: -94.250225 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -307.156983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.156983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.302691 (E_RNA) where: Base-Base interactions energy: -219.251 where: short stacking energy: -80.873 Base-Backbone interact. energy: -1.098 local terms energy: -86.953268 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -320.890956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.890956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.992366 (E_RNA) where: Base-Base interactions energy: -226.434 where: short stacking energy: -87.529 Base-Backbone interact. energy: -1.170 local terms energy: -93.388131 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -288.865343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.865343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.876463 (E_RNA) where: Base-Base interactions energy: -213.159 where: short stacking energy: -77.236 Base-Backbone interact. energy: 0.162 local terms energy: -75.879566 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -282.125820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.125820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.529750 (E_RNA) where: Base-Base interactions energy: -204.304 where: short stacking energy: -74.119 Base-Backbone interact. energy: 0.996 local terms energy: -79.221361 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -279.929634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.929634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.056959 (E_RNA) where: Base-Base interactions energy: -200.369 where: short stacking energy: -79.479 Base-Backbone interact. energy: -0.434 local terms energy: -79.253912 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -291.470295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.470295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.642762 (E_RNA) where: Base-Base interactions energy: -209.004 where: short stacking energy: -83.609 Base-Backbone interact. energy: -0.576 local terms energy: -82.062575 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -15.908 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: 409 Temperature: 0.900000 Total energy: -335.294005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.294005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.360511 (E_RNA) where: Base-Base interactions energy: -238.270 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.372 local terms energy: -96.718556 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -336.188774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.188774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.188774 (E_RNA) where: Base-Base interactions energy: -243.022 where: short stacking energy: -102.189 Base-Backbone interact. energy: -1.046 local terms energy: -92.120507 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -297.643336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.643336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.745862 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.355 local terms energy: -80.064340 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -305.290373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.290373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.393065 (E_RNA) where: Base-Base interactions energy: -218.165 where: short stacking energy: -76.975 Base-Backbone interact. energy: -0.562 local terms energy: -86.666292 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -280.555546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.555546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.728117 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -72.115 Base-Backbone interact. energy: -1.283 local terms energy: -79.779268 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -14.456 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: 8 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -296.454145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.454145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.807158 (E_RNA) where: Base-Base interactions energy: -226.062 where: short stacking energy: -85.271 Base-Backbone interact. energy: 0.369 local terms energy: -71.113437 where: bonds (distance) C4'-P energy: -9.331 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -22.033 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: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -292.476045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.476045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.581760 (E_RNA) where: Base-Base interactions energy: -204.187 where: short stacking energy: -82.680 Base-Backbone interact. energy: -0.565 local terms energy: -87.829474 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -288.250935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.250935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.344937 (E_RNA) where: Base-Base interactions energy: -208.910 where: short stacking energy: -79.079 Base-Backbone interact. energy: -0.915 local terms energy: -78.520066 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -340.896705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.896705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.943792 (E_RNA) where: Base-Base interactions energy: -248.586 where: short stacking energy: -101.842 Base-Backbone interact. energy: -1.006 local terms energy: -91.352107 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -25.445 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: 410 Temperature: 0.964286 Total energy: -331.132597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.132597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.374659 (E_RNA) where: Base-Base interactions energy: -245.050 where: short stacking energy: -91.388 Base-Backbone interact. energy: -0.308 local terms energy: -86.016745 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -308.467303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.467303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.621436 (E_RNA) where: Base-Base interactions energy: -218.402 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.363 local terms energy: -89.856779 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -19.025 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: 4 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -316.456144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.456144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.658787 (E_RNA) where: Base-Base interactions energy: -229.292 where: short stacking energy: -91.189 Base-Backbone interact. energy: -0.546 local terms energy: -86.820061 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -293.477877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.477877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.550679 (E_RNA) where: Base-Base interactions energy: -206.530 where: short stacking energy: -79.614 Base-Backbone interact. energy: -0.544 local terms energy: -86.476774 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -17.643 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: 8 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -280.164099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.164099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.276008 (E_RNA) where: Base-Base interactions energy: -195.212 where: short stacking energy: -76.361 Base-Backbone interact. energy: -0.485 local terms energy: -84.578751 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -286.339903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.339903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.621355 (E_RNA) where: Base-Base interactions energy: -205.231 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.362 local terms energy: -81.028011 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -293.920170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.920170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.402610 (E_RNA) where: Base-Base interactions energy: -205.642 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.408 local terms energy: -88.352291 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -335.129229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.129229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.224126 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.416 local terms energy: -99.869588 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -316.804147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.804147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.968392 (E_RNA) where: Base-Base interactions energy: -226.487 where: short stacking energy: -83.343 Base-Backbone interact. energy: -0.141 local terms energy: -90.340432 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -297.620497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.681948 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -74.909 Base-Backbone interact. energy: 0.000 local terms energy: -87.421712 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -286.784527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.784527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.812865 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -78.208 Base-Backbone interact. energy: -0.589 local terms energy: -80.980815 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -318.057646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.057646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.315879 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -92.740 Base-Backbone interact. energy: -0.537 local terms energy: -85.589383 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -301.445591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.445591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.278877 (E_RNA) where: Base-Base interactions energy: -216.533 where: short stacking energy: -87.728 Base-Backbone interact. energy: -0.447 local terms energy: -85.299391 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -271.088827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.088827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.303895 (E_RNA) where: Base-Base interactions energy: -201.283 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.595 local terms energy: -69.425823 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -272.728905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.728905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.044916 (E_RNA) where: Base-Base interactions energy: -193.530 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.719 local terms energy: -78.795734 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -351.417165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.417165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.441479 (E_RNA) where: Base-Base interactions energy: -246.264 where: short stacking energy: -93.625 Base-Backbone interact. energy: -0.343 local terms energy: -104.835211 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -331.921027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.921027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.120672 (E_RNA) where: Base-Base interactions energy: -237.337 where: short stacking energy: -101.819 Base-Backbone interact. energy: 0.875 local terms energy: -95.658558 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.638 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: 3 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -296.705506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.705506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.733422 (E_RNA) where: Base-Base interactions energy: -206.147 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.133 local terms energy: -90.452872 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -300.147562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.147562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.267912 (E_RNA) where: Base-Base interactions energy: -211.549 where: short stacking energy: -74.929 Base-Backbone interact. energy: -0.374 local terms energy: -88.344318 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -16.153 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: 4 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -306.800761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.800761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948276 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -84.214 Base-Backbone interact. energy: -0.454 local terms energy: -74.237773 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -18.462 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: 412 Temperature: 1.221429 Total energy: -287.314405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.314405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.011395 (E_RNA) where: Base-Base interactions energy: -208.669 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.022 local terms energy: -79.320566 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -272.032832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.032832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.222010 (E_RNA) where: Base-Base interactions energy: -192.899 where: short stacking energy: -74.258 Base-Backbone interact. energy: -0.575 local terms energy: -78.748727 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -278.620282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.620282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.779692 (E_RNA) where: Base-Base interactions energy: -208.182 where: short stacking energy: -84.602 Base-Backbone interact. energy: -0.246 local terms energy: -70.351767 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -14.888 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -351.128083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.128083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.265432 (E_RNA) where: Base-Base interactions energy: -254.059 where: short stacking energy: -103.004 Base-Backbone interact. energy: 0.848 local terms energy: -98.054947 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -22.350 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: 3 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -307.296478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.296478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.580656 (E_RNA) where: Base-Base interactions energy: -221.673 where: short stacking energy: -80.965 Base-Backbone interact. energy: 0.724 local terms energy: -86.632119 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -320.820710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.820710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.919059 (E_RNA) where: Base-Base interactions energy: -228.620 where: short stacking energy: -91.360 Base-Backbone interact. energy: -1.493 local terms energy: -90.805777 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -25.723 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: 4 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -306.941482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.941482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.172323 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.489 local terms energy: -87.210691 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -288.045636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.045636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.180084 (E_RNA) where: Base-Base interactions energy: -208.926 where: short stacking energy: -74.945 Base-Backbone interact. energy: -0.508 local terms energy: -78.746307 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -280.593164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.593164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.755396 (E_RNA) where: Base-Base interactions energy: -196.773 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.859 local terms energy: -83.122515 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -281.945944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.945944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.976647 (E_RNA) where: Base-Base interactions energy: -195.321 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.937 local terms energy: -85.719329 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -22.586 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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -267.855964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.855964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.872510 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -73.704 Base-Backbone interact. energy: -0.412 local terms energy: -73.312335 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -340.948999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.948999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.193604 (E_RNA) where: Base-Base interactions energy: -250.358 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.298 local terms energy: -90.537305 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -323.735517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.735517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.940865 (E_RNA) where: Base-Base interactions energy: -234.923 where: short stacking energy: -88.934 Base-Backbone interact. energy: -1.590 local terms energy: -87.428567 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -322.595993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.595993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.764944 (E_RNA) where: Base-Base interactions energy: -237.132 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.691 local terms energy: -84.942585 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -24.224 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: 414 Temperature: 1.092857 Total energy: -323.186604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.186604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.186604 (E_RNA) where: Base-Base interactions energy: -230.315 where: short stacking energy: -94.986 Base-Backbone interact. energy: -0.187 local terms energy: -92.685446 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -293.762296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.762296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.908430 (E_RNA) where: Base-Base interactions energy: -209.328 where: short stacking energy: -82.778 Base-Backbone interact. energy: -0.221 local terms energy: -84.359745 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -282.839105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.839105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.050515 (E_RNA) where: Base-Base interactions energy: -212.145 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.444 local terms energy: -70.461735 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -295.649266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.649266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.667660 (E_RNA) where: Base-Base interactions energy: -210.805 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.439 local terms energy: -84.422919 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -278.807443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.807443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.129094 (E_RNA) where: Base-Base interactions energy: -197.365 where: short stacking energy: -79.262 Base-Backbone interact. energy: 0.922 local terms energy: -82.685292 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -343.623441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.623441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.708217 (E_RNA) where: Base-Base interactions energy: -238.078 where: short stacking energy: -99.200 Base-Backbone interact. energy: -0.223 local terms energy: -105.406729 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -328.085587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.085587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.326329 (E_RNA) where: Base-Base interactions energy: -230.072 where: short stacking energy: -94.162 Base-Backbone interact. energy: -0.504 local terms energy: -97.749700 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -21.556 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: 3 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -298.727771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.727771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.855428 (E_RNA) where: Base-Base interactions energy: -209.457 where: short stacking energy: -74.403 Base-Backbone interact. energy: -1.958 local terms energy: -87.440591 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -20.323 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: 4 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -311.375885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.375885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.599340 (E_RNA) where: Base-Base interactions energy: -226.036 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.266 local terms energy: -85.297974 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -284.276618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.382344 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -81.463 Base-Backbone interact. energy: 0.330 local terms energy: -71.196689 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -15.728 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: 1 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -280.028453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.028453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.056172 (E_RNA) where: Base-Base interactions energy: -210.501 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.513 local terms energy: -69.042854 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -287.631736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.631736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.694310 (E_RNA) where: Base-Base interactions energy: -208.121 where: short stacking energy: -83.092 Base-Backbone interact. energy: -0.242 local terms energy: -79.331698 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -268.333812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.333812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.938190 (E_RNA) where: Base-Base interactions energy: -197.902 where: short stacking energy: -80.192 Base-Backbone interact. energy: 0.683 local terms energy: -71.719267 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -324.434172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.434172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.470081 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -94.862 Base-Backbone interact. energy: -0.689 local terms energy: -90.336583 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -21.684 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: 416 Temperature: 0.964286 Total energy: -334.238445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.238445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.408842 (E_RNA) where: Base-Base interactions energy: -242.758 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.223 local terms energy: -91.428620 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -22.304 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: 3 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -298.181851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.181851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.462840 (E_RNA) where: Base-Base interactions energy: -213.034 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.623 local terms energy: -84.806005 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -327.355707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.355707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.404675 (E_RNA) where: Base-Base interactions energy: -230.836 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.922 local terms energy: -95.646422 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -23.086 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: 8 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -296.737112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.737112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.230195 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.272 local terms energy: -85.442858 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -290.769983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.769983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.046833 (E_RNA) where: Base-Base interactions energy: -216.159 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.219 local terms energy: -74.668759 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -293.365062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.365062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.524380 (E_RNA) where: Base-Base interactions energy: -208.940 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.257 local terms energy: -84.328082 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -267.123905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.123905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408929 (E_RNA) where: Base-Base interactions energy: -197.873 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.379 local terms energy: -69.156626 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -327.976866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.976866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.990886 (E_RNA) where: Base-Base interactions energy: -232.776 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.685 local terms energy: -94.529800 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -20.677 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: 417 Temperature: 0.964286 Total energy: -339.253784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.253784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.355959 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -97.723 Base-Backbone interact. energy: 0.702 local terms energy: -95.411920 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -302.909574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.909574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.206824 (E_RNA) where: Base-Base interactions energy: -216.640 where: short stacking energy: -75.577 Base-Backbone interact. energy: -0.373 local terms energy: -86.193695 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -20.507 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: 417 Temperature: 1.092857 Total energy: -317.980844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.980844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.319272 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -87.676 Base-Backbone interact. energy: -1.021 local terms energy: -91.795401 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -24.245 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: 8 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -296.593161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.593161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.680537 (E_RNA) where: Base-Base interactions energy: -218.360 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.563 local terms energy: -77.756779 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -17.847 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: 417 Temperature: 1.221429 Total energy: -291.594991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.594991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.742750 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -82.971 Base-Backbone interact. energy: -0.213 local terms energy: -87.136070 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -282.795924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.795924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.030165 (E_RNA) where: Base-Base interactions energy: -202.281 where: short stacking energy: -79.827 Base-Backbone interact. energy: -0.639 local terms energy: -80.109959 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -260.042993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.042993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.765243 (E_RNA) where: Base-Base interactions energy: -191.964 where: short stacking energy: -67.487 Base-Backbone interact. energy: -2.129 local terms energy: -66.672766 where: bonds (distance) C4'-P energy: -8.692 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -338.538872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.538872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.564700 (E_RNA) where: Base-Base interactions energy: -243.318 where: short stacking energy: -95.315 Base-Backbone interact. energy: -1.269 local terms energy: -93.977791 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -23.404 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: 6 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -313.505461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.505461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579623 (E_RNA) where: Base-Base interactions energy: -226.346 where: short stacking energy: -82.570 Base-Backbone interact. energy: 0.021 local terms energy: -87.254308 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -19.196 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: 4 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -336.916285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.916285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.945957 (E_RNA) where: Base-Base interactions energy: -239.958 where: short stacking energy: -101.068 Base-Backbone interact. energy: -0.649 local terms energy: -96.338749 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -26.512 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: 3 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -297.144626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.144626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.302777 (E_RNA) where: Base-Base interactions energy: -213.832 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.370 local terms energy: -83.100835 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -23.117 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: 2 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -298.180664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.180664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.259255 (E_RNA) where: Base-Base interactions energy: -210.570 where: short stacking energy: -79.574 Base-Backbone interact. energy: 2.219 local terms energy: -89.908185 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -19.550 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: 418 Temperature: 1.221429 Total energy: -287.570856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.570856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.770384 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -66.665 Base-Backbone interact. energy: -0.472 local terms energy: -81.175621 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -280.321027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.321027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.425982 (E_RNA) where: Base-Base interactions energy: -200.610 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.206 local terms energy: -79.609633 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -18.585 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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -264.063773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.063773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.265792 (E_RNA) where: Base-Base interactions energy: -184.359 where: short stacking energy: -73.658 Base-Backbone interact. energy: -0.813 local terms energy: -79.093940 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -349.652266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.652266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.774272 (E_RNA) where: Base-Base interactions energy: -249.677 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.270 local terms energy: -99.828077 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -25.898 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: 4 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -334.779191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.779191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.858311 (E_RNA) where: Base-Base interactions energy: -240.144 where: short stacking energy: -95.702 Base-Backbone interact. energy: -0.302 local terms energy: -94.412375 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -23.652 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: 6 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -312.084546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.084546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.187231 (E_RNA) where: Base-Base interactions energy: -227.409 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.794 local terms energy: -83.983585 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -20.456 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: 3 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -314.137130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.137130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.137130 (E_RNA) where: Base-Base interactions energy: -223.992 where: short stacking energy: -87.855 Base-Backbone interact. energy: -0.448 local terms energy: -89.696825 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -300.961697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.961697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.059940 (E_RNA) where: Base-Base interactions energy: -211.191 where: short stacking energy: -79.549 Base-Backbone interact. energy: 0.847 local terms energy: -90.715941 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -290.908066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.908066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.038168 (E_RNA) where: Base-Base interactions energy: -212.341 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.781 local terms energy: -77.916627 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -19.784 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: 8 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -272.887087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.887087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.203194 (E_RNA) where: Base-Base interactions energy: -203.981 where: short stacking energy: -77.575 Base-Backbone interact. energy: -0.199 local terms energy: -69.022827 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -10.593 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -265.642069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.642069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.713816 (E_RNA) where: Base-Base interactions energy: -194.458 where: short stacking energy: -69.222 Base-Backbone interact. energy: 0.282 local terms energy: -71.537493 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -340.212420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.212420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.290905 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -97.526 Base-Backbone interact. energy: -0.381 local terms energy: -93.848993 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -21.459 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: 420 Temperature: 0.964286 Total energy: -329.966429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.966429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.019869 (E_RNA) where: Base-Base interactions energy: -243.369 where: short stacking energy: -96.639 Base-Backbone interact. energy: 1.284 local terms energy: -87.934904 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -23.321 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: 420 Temperature: 1.028571 Total energy: -318.589982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.589982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.713162 (E_RNA) where: Base-Base interactions energy: -234.236 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.123 local terms energy: -84.354458 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -23.317 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: 6 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -314.200468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.200468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.400185 (E_RNA) where: Base-Base interactions energy: -228.929 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.426 local terms energy: -85.044435 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -18.115 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: 7 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -305.467313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.467313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.663764 (E_RNA) where: Base-Base interactions energy: -220.323 where: short stacking energy: -82.659 Base-Backbone interact. energy: 0.280 local terms energy: -85.620597 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -20.921 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: 420 Temperature: 1.221429 Total energy: -285.597629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.597629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.911552 (E_RNA) where: Base-Base interactions energy: -198.139 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.207 local terms energy: -87.565885 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -265.359915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.359915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.527027 (E_RNA) where: Base-Base interactions energy: -184.701 where: short stacking energy: -71.561 Base-Backbone interact. energy: -1.045 local terms energy: -79.781862 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -259.238104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.238104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.377274 (E_RNA) where: Base-Base interactions energy: -196.703 where: short stacking energy: -72.051 Base-Backbone interact. energy: -0.294 local terms energy: -62.380556 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -335.681131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.681131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.781151 (E_RNA) where: Base-Base interactions energy: -238.509 where: short stacking energy: -91.086 Base-Backbone interact. energy: -0.476 local terms energy: -96.796773 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -20.226 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: 421 Temperature: 0.964286 Total energy: -317.708102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.708102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.819653 (E_RNA) where: Base-Base interactions energy: -225.910 where: short stacking energy: -88.524 Base-Backbone interact. energy: -0.632 local terms energy: -91.276926 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -330.324334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.324334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.498953 (E_RNA) where: Base-Base interactions energy: -237.648 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.896 local terms energy: -91.955454 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -315.363992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.363992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.566745 (E_RNA) where: Base-Base interactions energy: -221.239 where: short stacking energy: -87.559 Base-Backbone interact. energy: -0.218 local terms energy: -94.110393 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -309.163377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.163377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.511169 (E_RNA) where: Base-Base interactions energy: -226.296 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.510 local terms energy: -82.704972 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -287.089665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.089665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.342398 (E_RNA) where: Base-Base interactions energy: -213.088 where: short stacking energy: -70.322 Base-Backbone interact. energy: -0.604 local terms energy: -73.649925 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -16.611 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: 1 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -270.662573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.662573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.806451 (E_RNA) where: Base-Base interactions energy: -194.157 where: short stacking energy: -71.400 Base-Backbone interact. energy: -0.446 local terms energy: -76.203639 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -11.079 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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -258.566526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.566526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.894889 (E_RNA) where: Base-Base interactions energy: -180.024 where: short stacking energy: -65.774 Base-Backbone interact. energy: -0.037 local terms energy: -78.834404 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -337.263438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.263438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.317181 (E_RNA) where: Base-Base interactions energy: -244.152 where: short stacking energy: -96.284 Base-Backbone interact. energy: -0.773 local terms energy: -92.392386 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -341.891854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.891854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.891854 (E_RNA) where: Base-Base interactions energy: -239.257 where: short stacking energy: -102.242 Base-Backbone interact. energy: -1.091 local terms energy: -101.543317 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -327.464471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.464471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.529913 (E_RNA) where: Base-Base interactions energy: -238.302 where: short stacking energy: -94.292 Base-Backbone interact. energy: -1.114 local terms energy: -88.114526 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -326.326694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.326694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.488847 (E_RNA) where: Base-Base interactions energy: -236.882 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.885 local terms energy: -88.721951 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -21.384 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: 7 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -301.474735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.474735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.522420 (E_RNA) where: Base-Base interactions energy: -217.533 where: short stacking energy: -85.123 Base-Backbone interact. energy: -0.393 local terms energy: -83.596589 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -293.744440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.744440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.801071 (E_RNA) where: Base-Base interactions energy: -207.893 where: short stacking energy: -71.624 Base-Backbone interact. energy: -0.386 local terms energy: -85.522803 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -255.349508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.349508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.621890 (E_RNA) where: Base-Base interactions energy: -196.538 where: short stacking energy: -73.018 Base-Backbone interact. energy: -0.339 local terms energy: -58.745452 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -264.907567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.907567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.278702 (E_RNA) where: Base-Base interactions energy: -192.969 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.587 local terms energy: -71.722721 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -333.478618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.478618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.650551 (E_RNA) where: Base-Base interactions energy: -235.239 where: short stacking energy: -91.602 Base-Backbone interact. energy: -1.282 local terms energy: -97.129752 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -334.336173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.336173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.416001 (E_RNA) where: Base-Base interactions energy: -232.814 where: short stacking energy: -94.231 Base-Backbone interact. energy: -0.851 local terms energy: -100.751117 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -318.756582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.756582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.815031 (E_RNA) where: Base-Base interactions energy: -229.748 where: short stacking energy: -98.130 Base-Backbone interact. energy: -0.320 local terms energy: -88.746563 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -313.566717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.566717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.651270 (E_RNA) where: Base-Base interactions energy: -226.376 where: short stacking energy: -90.401 Base-Backbone interact. energy: 0.057 local terms energy: -87.332538 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -8.229 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -27.267 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: 423 Temperature: 1.157143 Total energy: -309.786369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.786369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.015285 (E_RNA) where: Base-Base interactions energy: -216.232 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.242 local terms energy: -93.541320 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -272.703981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.703981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.703981 (E_RNA) where: Base-Base interactions energy: -202.874 where: short stacking energy: -76.556 Base-Backbone interact. energy: -1.028 local terms energy: -68.801966 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -284.979074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.979074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.986243 (E_RNA) where: Base-Base interactions energy: -206.598 where: short stacking energy: -80.135 Base-Backbone interact. energy: -0.408 local terms energy: -77.979891 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -265.926748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.926748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.069299 (E_RNA) where: Base-Base interactions energy: -197.143 where: short stacking energy: -69.234 Base-Backbone interact. energy: 2.033 local terms energy: -70.959363 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -14.239 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -332.407721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.407721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.448824 (E_RNA) where: Base-Base interactions energy: -245.375 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.418 local terms energy: -86.655688 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -327.342974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.342974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.827635 (E_RNA) where: Base-Base interactions energy: -233.469 where: short stacking energy: -91.707 Base-Backbone interact. energy: -1.709 local terms energy: -92.649930 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -318.750971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.750971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.960156 (E_RNA) where: Base-Base interactions energy: -223.367 where: short stacking energy: -86.113 Base-Backbone interact. energy: -0.447 local terms energy: -95.145605 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -313.690054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.690054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.094999 (E_RNA) where: Base-Base interactions energy: -222.971 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.656 local terms energy: -90.467956 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -298.966217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.966217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.979528 (E_RNA) where: Base-Base interactions energy: -218.131 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.294 local terms energy: -80.554847 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -14.888 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: 424 Temperature: 1.221429 Total energy: -308.192009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.192009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.192009 (E_RNA) where: Base-Base interactions energy: -226.012 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.674 local terms energy: -81.506192 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -272.319931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.319931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.461010 (E_RNA) where: Base-Base interactions energy: -197.881 where: short stacking energy: -74.927 Base-Backbone interact. energy: -0.459 local terms energy: -74.121435 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -255.485016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.485016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.625724 (E_RNA) where: Base-Base interactions energy: -183.232 where: short stacking energy: -64.881 Base-Backbone interact. energy: 0.543 local terms energy: -72.936089 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -15.565 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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -337.428402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.428402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.459860 (E_RNA) where: Base-Base interactions energy: -240.114 where: short stacking energy: -95.172 Base-Backbone interact. energy: -1.085 local terms energy: -96.260338 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -327.220192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.220192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.222930 (E_RNA) where: Base-Base interactions energy: -223.388 where: short stacking energy: -88.021 Base-Backbone interact. energy: -1.389 local terms energy: -102.445525 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -339.915529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.915529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.922811 (E_RNA) where: Base-Base interactions energy: -246.177 where: short stacking energy: -98.609 Base-Backbone interact. energy: 0.513 local terms energy: -94.258281 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -23.331 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: 425 Temperature: 1.092857 Total energy: -303.137175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.137175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.247606 (E_RNA) where: Base-Base interactions energy: -219.886 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.478 local terms energy: -82.883996 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -321.902942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.902942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.047470 (E_RNA) where: Base-Base interactions energy: -233.802 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.389 local terms energy: -87.856061 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -17.362 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: 8 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -290.120276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.120276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.275601 (E_RNA) where: Base-Base interactions energy: -204.789 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.555 local terms energy: -84.931262 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -289.456854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.456854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.768739 (E_RNA) where: Base-Base interactions energy: -207.387 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.394 local terms energy: -81.987963 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -16.867 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: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -270.360653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.360653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.528761 (E_RNA) where: Base-Base interactions energy: -196.000 where: short stacking energy: -64.261 Base-Backbone interact. energy: -0.866 local terms energy: -73.662547 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -340.500640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.500640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.708546 (E_RNA) where: Base-Base interactions energy: -249.627 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.551 local terms energy: -90.530463 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -341.688838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.688838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.738347 (E_RNA) where: Base-Base interactions energy: -238.449 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.388 local terms energy: -102.901464 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -326.910275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.910275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.983256 (E_RNA) where: Base-Base interactions energy: -233.087 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.116 local terms energy: -93.780139 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -25.307 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: 426 Temperature: 1.092857 Total energy: -314.259645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.259645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.284817 (E_RNA) where: Base-Base interactions energy: -225.961 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.849 local terms energy: -87.475091 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -305.259236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.259236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.276085 (E_RNA) where: Base-Base interactions energy: -223.132 where: short stacking energy: -89.868 Base-Backbone interact. energy: -0.328 local terms energy: -81.815479 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -18.849 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: 426 Temperature: 1.221429 Total energy: -285.697641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.697641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.762450 (E_RNA) where: Base-Base interactions energy: -201.726 where: short stacking energy: -76.273 Base-Backbone interact. energy: -0.903 local terms energy: -83.133391 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -292.326579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.326579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.380755 (E_RNA) where: Base-Base interactions energy: -218.737 where: short stacking energy: -86.166 Base-Backbone interact. energy: 0.269 local terms energy: -73.912749 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -20.772 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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -264.475813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.475813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.488680 (E_RNA) where: Base-Base interactions energy: -199.820 where: short stacking energy: -72.894 Base-Backbone interact. energy: -1.365 local terms energy: -63.303927 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -345.078724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.078724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.105078 (E_RNA) where: Base-Base interactions energy: -242.024 where: short stacking energy: -97.377 Base-Backbone interact. energy: -1.108 local terms energy: -101.972709 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -24.704 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: 427 Temperature: 0.964286 Total energy: -332.946162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.946162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.977557 (E_RNA) where: Base-Base interactions energy: -236.989 where: short stacking energy: -89.183 Base-Backbone interact. energy: -0.541 local terms energy: -95.447617 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -322.394332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.394332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.496148 (E_RNA) where: Base-Base interactions energy: -225.947 where: short stacking energy: -91.314 Base-Backbone interact. energy: -1.287 local terms energy: -95.261903 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -25.858 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: 1 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -310.548199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.548199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.640742 (E_RNA) where: Base-Base interactions energy: -231.472 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.409 local terms energy: -78.759787 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -303.529256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.529256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.643650 (E_RNA) where: Base-Base interactions energy: -223.574 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.316 local terms energy: -79.753060 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -18.815 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: 427 Temperature: 1.221429 Total energy: -303.094995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.094995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.218073 (E_RNA) where: Base-Base interactions energy: -216.456 where: short stacking energy: -73.609 Base-Backbone interact. energy: -0.540 local terms energy: -86.221702 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -22.469 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: 427 Temperature: 1.285714 Total energy: -297.205870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.205870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.310586 (E_RNA) where: Base-Base interactions energy: -209.086 where: short stacking energy: -72.513 Base-Backbone interact. energy: -0.087 local terms energy: -88.137288 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -23.854 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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -258.626870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.626870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.013911 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.681 local terms energy: -72.864213 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -19.091 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: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -340.918058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.918058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.108059 (E_RNA) where: Base-Base interactions energy: -241.266 where: short stacking energy: -105.377 Base-Backbone interact. energy: -1.118 local terms energy: -98.724297 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -336.776948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.776948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.143259 (E_RNA) where: Base-Base interactions energy: -244.539 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.158 local terms energy: -92.446312 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -327.096258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.096258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.438146 (E_RNA) where: Base-Base interactions energy: -231.673 where: short stacking energy: -88.180 Base-Backbone interact. energy: -0.731 local terms energy: -95.034300 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -308.586881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.586881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635592 (E_RNA) where: Base-Base interactions energy: -220.517 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.465 local terms energy: -87.653599 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -23.065 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: 8 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -296.085519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.085519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.184136 (E_RNA) where: Base-Base interactions energy: -215.826 where: short stacking energy: -76.288 Base-Backbone interact. energy: 2.442 local terms energy: -82.800542 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -17.297 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: 428 Temperature: 1.221429 Total energy: -288.498316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.498316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.541725 (E_RNA) where: Base-Base interactions energy: -204.875 where: short stacking energy: -72.292 Base-Backbone interact. energy: -0.344 local terms energy: -83.322526 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -283.085068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.085068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.133125 (E_RNA) where: Base-Base interactions energy: -203.784 where: short stacking energy: -73.720 Base-Backbone interact. energy: -0.499 local terms energy: -78.849929 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -19.226 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: 428 Temperature: 1.350000 Total energy: -265.815525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.815525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.989977 (E_RNA) where: Base-Base interactions energy: -195.734 where: short stacking energy: -72.511 Base-Backbone interact. energy: -0.123 local terms energy: -70.132008 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -1.020 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -333.024711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.024711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.120625 (E_RNA) where: Base-Base interactions energy: -237.497 where: short stacking energy: -94.360 Base-Backbone interact. energy: -1.618 local terms energy: -94.005689 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -20.126 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: 4 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -322.438065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.438065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.493242 (E_RNA) where: Base-Base interactions energy: -231.947 where: short stacking energy: -96.994 Base-Backbone interact. energy: -1.584 local terms energy: -88.962483 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -22.433 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: 5 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -319.709548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.709548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.803392 (E_RNA) where: Base-Base interactions energy: -227.264 where: short stacking energy: -90.461 Base-Backbone interact. energy: -0.322 local terms energy: -92.217035 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -21.653 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: 8 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -312.542835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.542835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.632989 (E_RNA) where: Base-Base interactions energy: -224.540 where: short stacking energy: -80.492 Base-Backbone interact. energy: 1.050 local terms energy: -89.143258 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -22.380 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: 429 Temperature: 1.157143 Total energy: -310.786831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.786831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.130728 (E_RNA) where: Base-Base interactions energy: -212.198 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.135 local terms energy: -98.797544 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -293.881555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.881555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.017862 (E_RNA) where: Base-Base interactions energy: -206.386 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.381 local terms energy: -87.250590 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -288.296980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.296980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.560719 (E_RNA) where: Base-Base interactions energy: -208.989 where: short stacking energy: -81.464 Base-Backbone interact. energy: -0.129 local terms energy: -79.442734 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -273.005592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.005592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.204649 (E_RNA) where: Base-Base interactions energy: -198.398 where: short stacking energy: -80.819 Base-Backbone interact. energy: 1.220 local terms energy: -76.026582 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -337.950630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.950630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.969021 (E_RNA) where: Base-Base interactions energy: -239.070 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.596 local terms energy: -98.302755 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -23.366 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: 430 Temperature: 0.964286 Total energy: -325.750833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.750833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.911318 (E_RNA) where: Base-Base interactions energy: -235.454 where: short stacking energy: -92.925 Base-Backbone interact. energy: -0.119 local terms energy: -90.338118 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -314.110074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.110074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285081 (E_RNA) where: Base-Base interactions energy: -220.595 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.080 local terms energy: -93.609676 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -302.940574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.940574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.977661 (E_RNA) where: Base-Base interactions energy: -217.119 where: short stacking energy: -80.625 Base-Backbone interact. energy: -0.317 local terms energy: -85.541757 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -292.929812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.929812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.024781 (E_RNA) where: Base-Base interactions energy: -211.052 where: short stacking energy: -85.890 Base-Backbone interact. energy: -0.647 local terms energy: -81.325765 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -303.806193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.806193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.148762 (E_RNA) where: Base-Base interactions energy: -218.311 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.201 local terms energy: -85.636321 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -289.588556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.588556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.609637 (E_RNA) where: Base-Base interactions energy: -220.338 where: short stacking energy: -84.142 Base-Backbone interact. energy: -0.737 local terms energy: -68.534689 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -258.649963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.649963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.806778 (E_RNA) where: Base-Base interactions energy: -189.105 where: short stacking energy: -67.010 Base-Backbone interact. energy: 0.716 local terms energy: -70.418157 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -328.441330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.441330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.652232 (E_RNA) where: Base-Base interactions energy: -230.454 where: short stacking energy: -92.034 Base-Backbone interact. energy: -0.616 local terms energy: -97.581915 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -330.459464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.459464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.498696 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -91.568 Base-Backbone interact. energy: -0.339 local terms energy: -89.881150 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -330.033465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.252711 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.796 local terms energy: -95.618407 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -302.671722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.671722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.942625 (E_RNA) where: Base-Base interactions energy: -218.703 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.681 local terms energy: -83.558617 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -24.660 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: 8 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -285.653780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.691109 (E_RNA) where: Base-Base interactions energy: -207.466 where: short stacking energy: -75.525 Base-Backbone interact. energy: -1.118 local terms energy: -77.106434 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -17.227 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: 431 Temperature: 1.221429 Total energy: -289.354883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.354883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.555063 (E_RNA) where: Base-Base interactions energy: -210.131 where: short stacking energy: -78.012 Base-Backbone interact. energy: 0.565 local terms energy: -79.988825 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -270.520902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.520902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.719363 (E_RNA) where: Base-Base interactions energy: -193.282 where: short stacking energy: -70.498 Base-Backbone interact. energy: -1.429 local terms energy: -76.008337 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -271.922728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.922728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.325330 (E_RNA) where: Base-Base interactions energy: -200.540 where: short stacking energy: -80.403 Base-Backbone interact. energy: 0.271 local terms energy: -72.056206 where: bonds (distance) C4'-P energy: -6.051 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -335.369772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.369772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.386271 (E_RNA) where: Base-Base interactions energy: -240.359 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.244 local terms energy: -94.782886 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -313.051253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.051253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.090465 (E_RNA) where: Base-Base interactions energy: -218.910 where: short stacking energy: -84.684 Base-Backbone interact. energy: -0.553 local terms energy: -93.627205 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -327.440467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.440467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.487731 (E_RNA) where: Base-Base interactions energy: -239.232 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.297 local terms energy: -87.959321 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -314.076990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.076990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.207212 (E_RNA) where: Base-Base interactions energy: -229.411 where: short stacking energy: -91.872 Base-Backbone interact. energy: -0.532 local terms energy: -84.264601 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -26.891 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: 6 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -296.901917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.901917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.952220 (E_RNA) where: Base-Base interactions energy: -205.462 where: short stacking energy: -83.037 Base-Backbone interact. energy: -0.875 local terms energy: -90.615840 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -291.716148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.716148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.767323 (E_RNA) where: Base-Base interactions energy: -214.501 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.315 local terms energy: -76.951762 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -18.564 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: 7 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -271.566078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.566078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.612305 (E_RNA) where: Base-Base interactions energy: -195.334 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.278 local terms energy: -76.000339 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -276.083939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.083939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.173213 (E_RNA) where: Base-Base interactions energy: -195.961 where: short stacking energy: -71.004 Base-Backbone interact. energy: -0.499 local terms energy: -79.712775 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -10.927 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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -341.338727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.338727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.398777 (E_RNA) where: Base-Base interactions energy: -240.000 where: short stacking energy: -97.748 Base-Backbone interact. energy: -0.437 local terms energy: -100.962232 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -325.888888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.888888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.889433 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.883 local terms energy: -89.853288 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -20.682 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: 433 Temperature: 1.028571 Total energy: -316.705260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.705260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.831776 (E_RNA) where: Base-Base interactions energy: -224.067 where: short stacking energy: -88.326 Base-Backbone interact. energy: -0.284 local terms energy: -92.479965 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -306.653147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.653147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.701407 (E_RNA) where: Base-Base interactions energy: -217.761 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.605 local terms energy: -88.335783 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -302.564192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.564192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.579621 (E_RNA) where: Base-Base interactions energy: -218.246 where: short stacking energy: -79.203 Base-Backbone interact. energy: 2.577 local terms energy: -86.909947 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -303.495359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.495359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.617635 (E_RNA) where: Base-Base interactions energy: -212.310 where: short stacking energy: -84.627 Base-Backbone interact. energy: 0.591 local terms energy: -91.898819 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -291.217195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.217195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.577499 (E_RNA) where: Base-Base interactions energy: -214.395 where: short stacking energy: -81.227 Base-Backbone interact. energy: -0.287 local terms energy: -76.895479 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -267.741414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.741414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.662450 (E_RNA) where: Base-Base interactions energy: -187.320 where: short stacking energy: -70.152 Base-Backbone interact. energy: 0.608 local terms energy: -81.950393 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -336.824549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.128075 (E_RNA) where: Base-Base interactions energy: -240.438 where: short stacking energy: -102.279 Base-Backbone interact. energy: -1.233 local terms energy: -95.456812 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -22.040 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: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -313.558917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.558917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.787212 (E_RNA) where: Base-Base interactions energy: -229.138 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.359 local terms energy: -84.290042 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -21.231 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: 434 Temperature: 1.028571 Total energy: -313.257605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.257605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.482665 (E_RNA) where: Base-Base interactions energy: -221.056 where: short stacking energy: -86.423 Base-Backbone interact. energy: -0.615 local terms energy: -91.811460 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -21.967 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: 434 Temperature: 1.092857 Total energy: -309.569405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.569405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.996699 (E_RNA) where: Base-Base interactions energy: -223.954 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.199 local terms energy: -85.843477 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -301.710235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.710235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.784754 (E_RNA) where: Base-Base interactions energy: -220.197 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.449 local terms energy: -81.139149 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -23.449 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: 6 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -274.511529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.511529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.161273 (E_RNA) where: Base-Base interactions energy: -192.806 where: short stacking energy: -70.783 Base-Backbone interact. energy: -0.874 local terms energy: -81.481999 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -286.644479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.644479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.761713 (E_RNA) where: Base-Base interactions energy: -211.737 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.288 local terms energy: -74.737515 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -9.164 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -285.208468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.208468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.260553 (E_RNA) where: Base-Base interactions energy: -203.164 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.467 local terms energy: -81.629112 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -11.233 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -338.609699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.609699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.758206 (E_RNA) where: Base-Base interactions energy: -243.963 where: short stacking energy: -99.104 Base-Backbone interact. energy: -0.711 local terms energy: -94.084738 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -25.019 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: 1 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -323.974543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.974543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.203878 (E_RNA) where: Base-Base interactions energy: -227.656 where: short stacking energy: -91.438 Base-Backbone interact. energy: -1.251 local terms energy: -95.296502 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -24.810 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: 4 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -333.362189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.362189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.362278 (E_RNA) where: Base-Base interactions energy: -242.064 where: short stacking energy: -88.976 Base-Backbone interact. energy: 2.472 local terms energy: -93.769408 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.092857 Total energy: -298.786198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.786198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.088323 (E_RNA) where: Base-Base interactions energy: -214.106 where: short stacking energy: -87.949 Base-Backbone interact. energy: -0.250 local terms energy: -84.731647 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -20.677 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: 5 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -308.360970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.360970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.482135 (E_RNA) where: Base-Base interactions energy: -222.237 where: short stacking energy: -89.955 Base-Backbone interact. energy: -1.274 local terms energy: -84.971385 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -297.961220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.961220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.508311 (E_RNA) where: Base-Base interactions energy: -220.087 where: short stacking energy: -86.804 Base-Backbone interact. energy: 1.073 local terms energy: -79.494228 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -302.009535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.009535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.027515 (E_RNA) where: Base-Base interactions energy: -218.884 where: short stacking energy: -90.410 Base-Backbone interact. energy: -0.632 local terms energy: -82.511849 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -280.619324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.619324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.626957 (E_RNA) where: Base-Base interactions energy: -213.188 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.538 local terms energy: -66.901337 where: bonds (distance) C4'-P energy: -3.594 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -16.546 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: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -333.929599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.929599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.266454 (E_RNA) where: Base-Base interactions energy: -237.069 where: short stacking energy: -94.501 Base-Backbone interact. energy: -0.212 local terms energy: -96.985099 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -24.813 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: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -331.912059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.912059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.995019 (E_RNA) where: Base-Base interactions energy: -242.444 where: short stacking energy: -104.350 Base-Backbone interact. energy: -0.682 local terms energy: -88.869160 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -321.197534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.197534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.197534 (E_RNA) where: Base-Base interactions energy: -232.411 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.543 local terms energy: -88.243135 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.092857 Total energy: -320.197125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.197125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.353853 (E_RNA) where: Base-Base interactions energy: -232.843 where: short stacking energy: -92.010 Base-Backbone interact. energy: -0.878 local terms energy: -86.633376 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -300.260693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.260693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.444108 (E_RNA) where: Base-Base interactions energy: -213.934 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.538 local terms energy: -85.972122 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -283.259651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.259651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.554596 (E_RNA) where: Base-Base interactions energy: -212.889 where: short stacking energy: -78.887 Base-Backbone interact. energy: -0.542 local terms energy: -70.123196 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -14.540 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: 6 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -305.788560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.788560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.100044 (E_RNA) where: Base-Base interactions energy: -222.876 where: short stacking energy: -86.296 Base-Backbone interact. energy: -0.814 local terms energy: -82.410390 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -271.824094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.824094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.972127 (E_RNA) where: Base-Base interactions energy: -213.360 where: short stacking energy: -80.872 Base-Backbone interact. energy: -1.516 local terms energy: -57.096313 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -4.991 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -337.625900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.625900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.706700 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -95.752 Base-Backbone interact. energy: -0.312 local terms energy: -104.108987 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -308.245019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.245019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.314628 (E_RNA) where: Base-Base interactions energy: -222.016 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.165 local terms energy: -86.134118 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -16.662 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: 437 Temperature: 1.028571 Total energy: -321.814304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.814304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.846903 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.969 local terms energy: -84.104819 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -24.773 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: 437 Temperature: 1.092857 Total energy: -325.483539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.565055 (E_RNA) where: Base-Base interactions energy: -237.620 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.463 local terms energy: -87.482405 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -290.181749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.181749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.267935 (E_RNA) where: Base-Base interactions energy: -214.214 where: short stacking energy: -78.056 Base-Backbone interact. energy: -0.137 local terms energy: -75.916897 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -16.302 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: 437 Temperature: 1.221429 Total energy: -299.807703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.807703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.924727 (E_RNA) where: Base-Base interactions energy: -221.001 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.238 local terms energy: -78.685840 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -302.209401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.209401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.273892 (E_RNA) where: Base-Base interactions energy: -213.523 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.584 local terms energy: -88.166500 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -278.708865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.708865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.019688 (E_RNA) where: Base-Base interactions energy: -212.208 where: short stacking energy: -74.413 Base-Backbone interact. energy: -0.471 local terms energy: -66.340749 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -15.325 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: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -334.984282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.984282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.092661 (E_RNA) where: Base-Base interactions energy: -236.776 where: short stacking energy: -95.423 Base-Backbone interact. energy: -0.270 local terms energy: -98.045982 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -304.415164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.415164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.452152 (E_RNA) where: Base-Base interactions energy: -217.605 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.646 local terms energy: -86.201551 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -328.806611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.806611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.813011 (E_RNA) where: Base-Base interactions energy: -236.954 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.456 local terms energy: -91.402910 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -314.215929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.215929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.226671 (E_RNA) where: Base-Base interactions energy: -223.492 where: short stacking energy: -89.223 Base-Backbone interact. energy: -1.689 local terms energy: -89.045663 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -297.500449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.500449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.536003 (E_RNA) where: Base-Base interactions energy: -221.409 where: short stacking energy: -80.993 Base-Backbone interact. energy: -0.477 local terms energy: -75.649938 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -8.606 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -16.265 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: 8 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -280.278054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.278054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.419904 (E_RNA) where: Base-Base interactions energy: -202.375 where: short stacking energy: -75.488 Base-Backbone interact. energy: -0.781 local terms energy: -77.263504 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -15.932 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: 2 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -263.865820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.865820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.137230 (E_RNA) where: Base-Base interactions energy: -201.065 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.915 local terms energy: -62.157397 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -6.059 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -281.535196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.535196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.744553 (E_RNA) where: Base-Base interactions energy: -206.817 where: short stacking energy: -71.952 Base-Backbone interact. energy: 0.101 local terms energy: -75.027953 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -331.694150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.694150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.764431 (E_RNA) where: Base-Base interactions energy: -242.670 where: short stacking energy: -95.527 Base-Backbone interact. energy: -0.704 local terms energy: -88.389855 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -318.676820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.676820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.720960 (E_RNA) where: Base-Base interactions energy: -229.289 where: short stacking energy: -88.219 Base-Backbone interact. energy: 1.470 local terms energy: -90.902078 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -20.698 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: 439 Temperature: 1.028571 Total energy: -330.859401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.859401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.227517 (E_RNA) where: Base-Base interactions energy: -232.566 where: short stacking energy: -95.280 Base-Backbone interact. energy: 0.036 local terms energy: -98.697775 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -320.397001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.397001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.536671 (E_RNA) where: Base-Base interactions energy: -235.894 where: short stacking energy: -95.196 Base-Backbone interact. energy: -0.481 local terms energy: -84.161590 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -287.037244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.037244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.165416 (E_RNA) where: Base-Base interactions energy: -197.864 where: short stacking energy: -68.322 Base-Backbone interact. energy: -0.472 local terms energy: -88.828935 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -15.795 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: 8 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -288.640485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.640485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.715493 (E_RNA) where: Base-Base interactions energy: -221.029 where: short stacking energy: -82.791 Base-Backbone interact. energy: -0.778 local terms energy: -66.909066 where: bonds (distance) C4'-P energy: -9.460 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -295.738901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.738901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.999638 (E_RNA) where: Base-Base interactions energy: -213.129 where: short stacking energy: -80.231 Base-Backbone interact. energy: -0.392 local terms energy: -82.478582 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -280.027965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.027965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.544993 (E_RNA) where: Base-Base interactions energy: -200.894 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.430 local terms energy: -79.220760 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -341.514979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.514979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.576633 (E_RNA) where: Base-Base interactions energy: -245.135 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.979 local terms energy: -95.463266 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -311.494074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.494074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.729190 (E_RNA) where: Base-Base interactions energy: -229.228 where: short stacking energy: -97.649 Base-Backbone interact. energy: -0.247 local terms energy: -82.254586 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -20.372 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: 3 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -324.700388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.700388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.857479 (E_RNA) where: Base-Base interactions energy: -229.290 where: short stacking energy: -95.659 Base-Backbone interact. energy: 1.028 local terms energy: -96.595596 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -24.819 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: 440 Temperature: 1.092857 Total energy: -321.121092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.121092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.145089 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -93.719 Base-Backbone interact. energy: -0.670 local terms energy: -91.110940 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -304.661683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.661683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.766735 (E_RNA) where: Base-Base interactions energy: -230.159 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.884 local terms energy: -73.724507 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -17.304 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: 5 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -279.340675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.340675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.425454 (E_RNA) where: Base-Base interactions energy: -202.689 where: short stacking energy: -70.407 Base-Backbone interact. energy: 0.288 local terms energy: -77.024789 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -15.041 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: 2 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -283.764515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.861690 (E_RNA) where: Base-Base interactions energy: -199.646 where: short stacking energy: -76.788 Base-Backbone interact. energy: 3.309 local terms energy: -87.524601 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -23.394 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: 440 Temperature: 1.350000 Total energy: -289.560081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.560081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.687926 (E_RNA) where: Base-Base interactions energy: -218.129 where: short stacking energy: -82.735 Base-Backbone interact. energy: -0.292 local terms energy: -71.267034 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -341.243991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.243991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.260034 (E_RNA) where: Base-Base interactions energy: -240.415 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.488 local terms energy: -100.356747 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -24.587 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: 3 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -325.350155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.350155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.508648 (E_RNA) where: Base-Base interactions energy: -229.168 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.037 local terms energy: -96.303002 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -305.210349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.210349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.344530 (E_RNA) where: Base-Base interactions energy: -228.159 where: short stacking energy: -96.895 Base-Backbone interact. energy: -0.302 local terms energy: -76.883309 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -315.019437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.019437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.111330 (E_RNA) where: Base-Base interactions energy: -232.492 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.471 local terms energy: -82.148991 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -288.020705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.020705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.504108 (E_RNA) where: Base-Base interactions energy: -211.043 where: short stacking energy: -80.508 Base-Backbone interact. energy: 0.058 local terms energy: -77.519148 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -18.002 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -265.115149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.115149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.195534 (E_RNA) where: Base-Base interactions energy: -187.929 where: short stacking energy: -66.266 Base-Backbone interact. energy: 1.750 local terms energy: -79.017099 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -267.370122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.370122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.015198 (E_RNA) where: Base-Base interactions energy: -187.502 where: short stacking energy: -68.456 Base-Backbone interact. energy: -0.500 local terms energy: -80.012809 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -258.568111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.793106 (E_RNA) where: Base-Base interactions energy: -185.854 where: short stacking energy: -72.543 Base-Backbone interact. energy: 2.711 local terms energy: -75.649581 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -340.789051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.789051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.898231 (E_RNA) where: Base-Base interactions energy: -243.319 where: short stacking energy: -96.241 Base-Backbone interact. energy: -1.725 local terms energy: -95.854864 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -329.102790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.102790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.130609 (E_RNA) where: Base-Base interactions energy: -239.212 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.668 local terms energy: -89.250465 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -23.294 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: 4 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -314.873201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.873201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.887867 (E_RNA) where: Base-Base interactions energy: -231.671 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.634 local terms energy: -82.582180 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -21.998 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: 442 Temperature: 1.092857 Total energy: -295.753270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.753270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.891921 (E_RNA) where: Base-Base interactions energy: -215.263 where: short stacking energy: -74.464 Base-Backbone interact. energy: -0.359 local terms energy: -80.270736 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -16.557 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: 2 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -287.624044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.624044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.921963 (E_RNA) where: Base-Base interactions energy: -205.867 where: short stacking energy: -84.515 Base-Backbone interact. energy: -1.145 local terms energy: -80.910168 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -20.744 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: 8 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -281.140526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.140526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.732675 (E_RNA) where: Base-Base interactions energy: -194.361 where: short stacking energy: -68.200 Base-Backbone interact. energy: 0.392 local terms energy: -87.763055 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -268.179723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.179723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.140759 (E_RNA) where: Base-Base interactions energy: -197.298 where: short stacking energy: -78.846 Base-Backbone interact. energy: 0.440 local terms energy: -72.283038 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -256.999209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.999209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.080178 (E_RNA) where: Base-Base interactions energy: -193.247 where: short stacking energy: -73.389 Base-Backbone interact. energy: -0.173 local terms energy: -63.659961 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -4.014 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -15.469 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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -342.689700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.689700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.689700 (E_RNA) where: Base-Base interactions energy: -247.523 where: short stacking energy: -101.002 Base-Backbone interact. energy: -0.651 local terms energy: -94.515559 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -342.856938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.856938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.049161 (E_RNA) where: Base-Base interactions energy: -238.357 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.982 local terms energy: -103.710496 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -313.437044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.437044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.610758 (E_RNA) where: Base-Base interactions energy: -234.763 where: short stacking energy: -94.191 Base-Backbone interact. energy: -0.314 local terms energy: -78.533838 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -293.906917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.906917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.959649 (E_RNA) where: Base-Base interactions energy: -208.418 where: short stacking energy: -73.634 Base-Backbone interact. energy: -0.646 local terms energy: -84.895895 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -16.411 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: 443 Temperature: 1.157143 Total energy: -291.770258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.770258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.800404 (E_RNA) where: Base-Base interactions energy: -216.750 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.108 local terms energy: -74.941548 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -6.875 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -300.947482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.947482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.004653 (E_RNA) where: Base-Base interactions energy: -216.363 where: short stacking energy: -82.976 Base-Backbone interact. energy: 0.575 local terms energy: -85.216329 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -251.911459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.911459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.373142 (E_RNA) where: Base-Base interactions energy: -177.577 where: short stacking energy: -69.951 Base-Backbone interact. energy: -1.064 local terms energy: -76.732152 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -247.250042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.250042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.398927 (E_RNA) where: Base-Base interactions energy: -175.543 where: short stacking energy: -71.004 Base-Backbone interact. energy: -0.100 local terms energy: -71.756129 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -347.166687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.166687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.249730 (E_RNA) where: Base-Base interactions energy: -250.935 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.320 local terms energy: -95.995168 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -338.575368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.575368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.577673 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.514 local terms energy: -99.767344 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -24.111 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: 4 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -311.196059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.196059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.208759 (E_RNA) where: Base-Base interactions energy: -228.139 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.860 local terms energy: -82.209889 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -9.580 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -309.006563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.006563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.102663 (E_RNA) where: Base-Base interactions energy: -225.479 where: short stacking energy: -86.104 Base-Backbone interact. energy: -0.545 local terms energy: -83.078526 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -20.546 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: 444 Temperature: 1.157143 Total energy: -319.074835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.074835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.353040 (E_RNA) where: Base-Base interactions energy: -225.623 where: short stacking energy: -90.920 Base-Backbone interact. energy: 0.925 local terms energy: -94.654561 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -22.819 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: 444 Temperature: 1.221429 Total energy: -290.862705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.862705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.425459 (E_RNA) where: Base-Base interactions energy: -205.775 where: short stacking energy: -82.418 Base-Backbone interact. energy: -0.537 local terms energy: -85.113520 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -253.793945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.793945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.804615 (E_RNA) where: Base-Base interactions energy: -173.195 where: short stacking energy: -68.548 Base-Backbone interact. energy: -0.979 local terms energy: -79.630501 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -232.747264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.747264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.920548 (E_RNA) where: Base-Base interactions energy: -164.585 where: short stacking energy: -69.016 Base-Backbone interact. energy: -0.710 local terms energy: -68.625506 where: bonds (distance) C4'-P energy: -9.268 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -341.766764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.766764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.868052 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.550 local terms energy: -104.262992 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -316.774773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.774773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.802403 (E_RNA) where: Base-Base interactions energy: -219.717 where: short stacking energy: -86.899 Base-Backbone interact. energy: -1.033 local terms energy: -96.052931 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -318.926927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.926927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.054642 (E_RNA) where: Base-Base interactions energy: -226.160 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.719 local terms energy: -92.175483 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -21.060 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: 445 Temperature: 1.092857 Total energy: -306.553358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.553358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.690529 (E_RNA) where: Base-Base interactions energy: -216.035 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.657 local terms energy: -89.998263 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -22.829 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: 445 Temperature: 1.157143 Total energy: -302.292915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.292915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.362215 (E_RNA) where: Base-Base interactions energy: -224.812 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.120 local terms energy: -77.429804 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -270.914482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.914482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.234772 (E_RNA) where: Base-Base interactions energy: -191.180 where: short stacking energy: -69.693 Base-Backbone interact. energy: -0.647 local terms energy: -79.407640 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -282.059665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.059665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.218299 (E_RNA) where: Base-Base interactions energy: -203.596 where: short stacking energy: -75.456 Base-Backbone interact. energy: -0.216 local terms energy: -78.405932 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -241.533246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.533246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.204878 (E_RNA) where: Base-Base interactions energy: -171.750 where: short stacking energy: -66.160 Base-Backbone interact. energy: -0.500 local terms energy: -69.955758 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -10.779 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -337.746340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.746340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.956479 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -97.485 Base-Backbone interact. energy: 1.242 local terms energy: -102.174085 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -26.108 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: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -324.210267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.210267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.428950 (E_RNA) where: Base-Base interactions energy: -236.253 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.388 local terms energy: -87.787659 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -312.616513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.616513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.661303 (E_RNA) where: Base-Base interactions energy: -226.167 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.199 local terms energy: -86.295124 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -19.902 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: 1 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -324.976178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.976178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.045477 (E_RNA) where: Base-Base interactions energy: -241.927 where: short stacking energy: -89.506 Base-Backbone interact. energy: 0.351 local terms energy: -83.469022 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -303.359103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.359103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.546314 (E_RNA) where: Base-Base interactions energy: -221.548 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.746 local terms energy: -81.252381 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -268.929466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.929466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.990870 (E_RNA) where: Base-Base interactions energy: -197.548 where: short stacking energy: -68.701 Base-Backbone interact. energy: -1.042 local terms energy: -70.400419 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -14.312 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: 446 Temperature: 1.285714 Total energy: -252.315286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.315286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.781196 (E_RNA) where: Base-Base interactions energy: -186.533 where: short stacking energy: -62.831 Base-Backbone interact. energy: -0.601 local terms energy: -65.647190 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -11.413 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: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -247.488347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.488347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.698483 (E_RNA) where: Base-Base interactions energy: -180.292 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.346 local terms energy: -67.060836 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -13.608 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -334.424592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.424592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.492174 (E_RNA) where: Base-Base interactions energy: -241.707 where: short stacking energy: -96.629 Base-Backbone interact. energy: 0.177 local terms energy: -92.962939 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -24.850 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: 447 Temperature: 0.964286 Total energy: -327.821434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.821434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.929849 (E_RNA) where: Base-Base interactions energy: -223.542 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.682 local terms energy: -103.705679 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -310.897228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.897228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.010834 (E_RNA) where: Base-Base interactions energy: -223.627 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.195 local terms energy: -87.188867 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -318.405653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.405653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.431567 (E_RNA) where: Base-Base interactions energy: -231.678 where: short stacking energy: -80.420 Base-Backbone interact. energy: -0.610 local terms energy: -86.143506 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -301.126567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.126567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.188830 (E_RNA) where: Base-Base interactions energy: -216.296 where: short stacking energy: -86.236 Base-Backbone interact. energy: -0.925 local terms energy: -83.968150 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -272.769614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.769614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.890943 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -66.782 Base-Backbone interact. energy: 4.741 local terms energy: -85.895944 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -17.070 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: 6 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -261.766203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.766203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.091257 (E_RNA) where: Base-Base interactions energy: -188.848 where: short stacking energy: -61.980 Base-Backbone interact. energy: -0.478 local terms energy: -72.765887 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -238.761822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.761822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.845260 (E_RNA) where: Base-Base interactions energy: -186.694 where: short stacking energy: -63.133 Base-Backbone interact. energy: -0.461 local terms energy: -51.689597 where: bonds (distance) C4'-P energy: -8.038 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -345.106604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.106604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.267849 (E_RNA) where: Base-Base interactions energy: -244.830 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.416 local terms energy: -100.021411 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -307.151856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.151856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.205459 (E_RNA) where: Base-Base interactions energy: -220.810 where: short stacking energy: -90.356 Base-Backbone interact. energy: -1.208 local terms energy: -85.186867 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -23.867 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: 448 Temperature: 1.028571 Total energy: -339.042353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.042353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.042353 (E_RNA) where: Base-Base interactions energy: -243.783 where: short stacking energy: -92.895 Base-Backbone interact. energy: -0.065 local terms energy: -95.194422 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -300.784030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.784030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.805207 (E_RNA) where: Base-Base interactions energy: -207.137 where: short stacking energy: -68.015 Base-Backbone interact. energy: -1.150 local terms energy: -92.518961 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -303.751856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.751856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.809658 (E_RNA) where: Base-Base interactions energy: -221.500 where: short stacking energy: -88.860 Base-Backbone interact. energy: 0.108 local terms energy: -82.417827 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -17.279 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: 448 Temperature: 1.221429 Total energy: -277.757941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.757941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.857440 (E_RNA) where: Base-Base interactions energy: -196.514 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.794 local terms energy: -80.549811 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -20.026 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: 2 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -272.128953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.128953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.177029 (E_RNA) where: Base-Base interactions energy: -202.014 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.810 local terms energy: -69.352286 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -17.301 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -272.578497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.578497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.035409 (E_RNA) where: Base-Base interactions energy: -211.250 where: short stacking energy: -82.978 Base-Backbone interact. energy: -1.043 local terms energy: -60.742208 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -3.121 tors. eta vs tors. theta energy: -18.434 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: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -348.231414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.231414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.354678 (E_RNA) where: Base-Base interactions energy: -248.140 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.539 local terms energy: -99.675938 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -338.321939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.321939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.406303 (E_RNA) where: Base-Base interactions energy: -246.290 where: short stacking energy: -97.640 Base-Backbone interact. energy: -0.245 local terms energy: -91.871588 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -309.765444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.765444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.891000 (E_RNA) where: Base-Base interactions energy: -220.852 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.675 local terms energy: -88.364511 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -22.881 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: 7 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -312.703203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.703203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.815907 (E_RNA) where: Base-Base interactions energy: -220.685 where: short stacking energy: -87.477 Base-Backbone interact. energy: -2.811 local terms energy: -89.320282 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -19.869 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: 8 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -312.026446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.026446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.289696 (E_RNA) where: Base-Base interactions energy: -231.028 where: short stacking energy: -90.122 Base-Backbone interact. energy: 0.909 local terms energy: -82.170171 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -22.733 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: 449 Temperature: 1.221429 Total energy: -270.319331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.319331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.465937 (E_RNA) where: Base-Base interactions energy: -194.798 where: short stacking energy: -75.309 Base-Backbone interact. energy: 0.472 local terms energy: -76.139958 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -284.113530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.113530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.709088 (E_RNA) where: Base-Base interactions energy: -200.483 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.407 local terms energy: -83.818788 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -271.509804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.509804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.260592 (E_RNA) where: Base-Base interactions energy: -202.081 where: short stacking energy: -70.219 Base-Backbone interact. energy: 2.054 local terms energy: -72.233547 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.751 (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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -347.626587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.626587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.833355 (E_RNA) where: Base-Base interactions energy: -249.143 where: short stacking energy: -100.111 Base-Backbone interact. energy: -0.474 local terms energy: -98.216179 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -333.047374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.047374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.203284 (E_RNA) where: Base-Base interactions energy: -237.428 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.718 local terms energy: -95.057502 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -22.997 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: 7 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -315.242743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.242743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.243079 (E_RNA) where: Base-Base interactions energy: -226.450 where: short stacking energy: -78.747 Base-Backbone interact. energy: 0.526 local terms energy: -89.319011 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -299.042356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.323330 (E_RNA) where: Base-Base interactions energy: -209.411 where: short stacking energy: -83.178 Base-Backbone interact. energy: -1.137 local terms energy: -88.775460 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -20.809 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: 8 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -307.390370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.390370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.597349 (E_RNA) where: Base-Base interactions energy: -223.646 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.416 local terms energy: -83.534738 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -275.824343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.824343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.991458 (E_RNA) where: Base-Base interactions energy: -199.455 where: short stacking energy: -75.819 Base-Backbone interact. energy: -0.642 local terms energy: -75.895124 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -284.276489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.509956 (E_RNA) where: Base-Base interactions energy: -224.196 where: short stacking energy: -81.831 Base-Backbone interact. energy: 0.906 local terms energy: -61.219766 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -9.492 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -1.820 tors. eta vs tors. theta energy: -18.625 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: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -261.218123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.218123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.275243 (E_RNA) where: Base-Base interactions energy: -184.510 where: short stacking energy: -62.309 Base-Backbone interact. energy: -0.120 local terms energy: -76.644939 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -335.484915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.484915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.556441 (E_RNA) where: Base-Base interactions energy: -246.822 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.435 local terms energy: -88.298929 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -326.081352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.081352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.204552 (E_RNA) where: Base-Base interactions energy: -234.643 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.508 local terms energy: -91.053877 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -335.481767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.481767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.679402 (E_RNA) where: Base-Base interactions energy: -232.708 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.891 local terms energy: -102.080356 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -310.978187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.978187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.001591 (E_RNA) where: Base-Base interactions energy: -228.261 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.612 local terms energy: -82.128133 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -286.794243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.794243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.120628 (E_RNA) where: Base-Base interactions energy: -211.317 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.575 local terms energy: -75.227966 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -277.298894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.298894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.519761 (E_RNA) where: Base-Base interactions energy: -196.922 where: short stacking energy: -77.581 Base-Backbone interact. energy: -0.016 local terms energy: -80.580924 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -21.176 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: 2 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -277.561665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.561665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.821526 (E_RNA) where: Base-Base interactions energy: -203.531 where: short stacking energy: -73.157 Base-Backbone interact. energy: 0.484 local terms energy: -74.774012 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -15.824 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -261.086539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.086539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.413481 (E_RNA) where: Base-Base interactions energy: -186.402 where: short stacking energy: -73.500 Base-Backbone interact. energy: -0.365 local terms energy: -74.646226 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -348.835812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.835812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.886499 (E_RNA) where: Base-Base interactions energy: -255.091 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.410 local terms energy: -93.386177 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -319.518646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.518646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.519187 (E_RNA) where: Base-Base interactions energy: -227.358 where: short stacking energy: -82.753 Base-Backbone interact. energy: 0.757 local terms energy: -92.918595 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -16.774 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: 8 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -322.974208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.974208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.010719 (E_RNA) where: Base-Base interactions energy: -234.852 where: short stacking energy: -91.353 Base-Backbone interact. energy: -1.007 local terms energy: -87.150918 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -21.259 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: 1 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -325.229449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.229449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.588359 (E_RNA) where: Base-Base interactions energy: -234.079 where: short stacking energy: -100.015 Base-Backbone interact. energy: -1.564 local terms energy: -89.945036 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -285.195651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.195651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465492 (E_RNA) where: Base-Base interactions energy: -201.448 where: short stacking energy: -77.985 Base-Backbone interact. energy: -0.483 local terms energy: -83.533996 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -285.320360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.320360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.366819 (E_RNA) where: Base-Base interactions energy: -197.738 where: short stacking energy: -69.564 Base-Backbone interact. energy: -1.906 local terms energy: -85.723075 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -19.853 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: 5 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -270.029053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.029053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.505252 (E_RNA) where: Base-Base interactions energy: -196.893 where: short stacking energy: -73.690 Base-Backbone interact. energy: -0.058 local terms energy: -73.554369 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -281.988379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.988379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.071076 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -74.175 Base-Backbone interact. energy: -0.154 local terms energy: -77.345234 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -339.403138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.403138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.736908 (E_RNA) where: Base-Base interactions energy: -241.120 where: short stacking energy: -98.816 Base-Backbone interact. energy: -0.716 local terms energy: -97.901397 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -26.630 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: 7 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -326.934250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.934250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.954789 (E_RNA) where: Base-Base interactions energy: -235.624 where: short stacking energy: -91.545 Base-Backbone interact. energy: 0.403 local terms energy: -91.734254 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -317.927201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.927201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.989492 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -83.240 Base-Backbone interact. energy: -1.173 local terms energy: -95.427527 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -319.825714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.825714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.855717 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.452 local terms energy: -85.413991 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -297.122087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.122087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.312463 (E_RNA) where: Base-Base interactions energy: -212.671 where: short stacking energy: -78.511 Base-Backbone interact. energy: -0.136 local terms energy: -84.505341 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -294.823973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.823973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.089197 (E_RNA) where: Base-Base interactions energy: -212.017 where: short stacking energy: -85.889 Base-Backbone interact. energy: -1.495 local terms energy: -81.577361 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -22.127 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: 5 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -273.354278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.354278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.499145 (E_RNA) where: Base-Base interactions energy: -198.613 where: short stacking energy: -77.115 Base-Backbone interact. energy: -0.341 local terms energy: -74.544729 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -264.277017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.277017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.902207 (E_RNA) where: Base-Base interactions energy: -184.043 where: short stacking energy: -68.565 Base-Backbone interact. energy: -0.194 local terms energy: -80.665391 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -15.648 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: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -334.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.117761 (E_RNA) where: Base-Base interactions energy: -249.001 where: short stacking energy: -97.116 Base-Backbone interact. energy: 0.916 local terms energy: -87.032511 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -325.401432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.401432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.494524 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -92.828 Base-Backbone interact. energy: 2.051 local terms energy: -90.500313 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -316.216308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.216308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.442680 (E_RNA) where: Base-Base interactions energy: -233.272 where: short stacking energy: -90.679 Base-Backbone interact. energy: -0.310 local terms energy: -82.861261 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -308.565865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.565865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.653051 (E_RNA) where: Base-Base interactions energy: -218.322 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.874 local terms energy: -89.457457 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -286.811067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.811067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.904803 (E_RNA) where: Base-Base interactions energy: -209.116 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.212 local terms energy: -77.577271 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -296.904725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.904725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.117936 (E_RNA) where: Base-Base interactions energy: -217.758 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.209 local terms energy: -79.150531 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -258.533955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.533955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.597384 (E_RNA) where: Base-Base interactions energy: -185.386 where: short stacking energy: -66.325 Base-Backbone interact. energy: -0.720 local terms energy: -72.490667 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -257.462725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.462725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.462725 (E_RNA) where: Base-Base interactions energy: -187.473 where: short stacking energy: -65.866 Base-Backbone interact. energy: -0.153 local terms energy: -69.836817 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -343.729269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.729269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.760914 (E_RNA) where: Base-Base interactions energy: -249.302 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.525 local terms energy: -93.934079 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -327.041447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.041447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.051472 (E_RNA) where: Base-Base interactions energy: -237.014 where: short stacking energy: -86.491 Base-Backbone interact. energy: -0.061 local terms energy: -89.975912 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -315.311302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.311302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.475132 (E_RNA) where: Base-Base interactions energy: -225.993 where: short stacking energy: -80.102 Base-Backbone interact. energy: -0.393 local terms energy: -89.089439 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -296.442749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.442749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.541252 (E_RNA) where: Base-Base interactions energy: -207.562 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.676 local terms energy: -88.302598 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -17.618 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: 8 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -307.517440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.517440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.759212 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -89.431 Base-Backbone interact. energy: 1.093 local terms energy: -88.533491 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -22.984 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: 2 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -277.695100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.695100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.723228 (E_RNA) where: Base-Base interactions energy: -200.811 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.473 local terms energy: -76.439308 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -282.127753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.127753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.782385 (E_RNA) where: Base-Base interactions energy: -191.112 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.358 local terms energy: -91.312388 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -20.872 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: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -268.186264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.186264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.219070 (E_RNA) where: Base-Base interactions energy: -190.821 where: short stacking energy: -72.293 Base-Backbone interact. energy: -0.127 local terms energy: -77.270972 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -337.338796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.338796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.495357 (E_RNA) where: Base-Base interactions energy: -241.354 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.594 local terms energy: -95.547947 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -338.100768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.100768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205248 (E_RNA) where: Base-Base interactions energy: -245.169 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.668 local terms energy: -92.367667 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -23.895 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: 4 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -293.369529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.369529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.410313 (E_RNA) where: Base-Base interactions energy: -215.795 where: short stacking energy: -90.939 Base-Backbone interact. energy: -0.056 local terms energy: -77.558957 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -291.892749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.892749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.908838 (E_RNA) where: Base-Base interactions energy: -207.661 where: short stacking energy: -68.824 Base-Backbone interact. energy: 0.137 local terms energy: -84.384974 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -297.507939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.507939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.698837 (E_RNA) where: Base-Base interactions energy: -208.549 where: short stacking energy: -86.072 Base-Backbone interact. energy: -1.129 local terms energy: -88.021212 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -297.155401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.155401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.353727 (E_RNA) where: Base-Base interactions energy: -219.390 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.977 local terms energy: -76.986388 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -10.124 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -283.794096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.794096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.955304 (E_RNA) where: Base-Base interactions energy: -200.545 where: short stacking energy: -81.243 Base-Backbone interact. energy: -0.409 local terms energy: -83.000621 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -20.474 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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -279.678018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.678018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.850662 (E_RNA) where: Base-Base interactions energy: -203.327 where: short stacking energy: -77.545 Base-Backbone interact. energy: 1.527 local terms energy: -78.050800 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -333.035265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.035265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.039170 (E_RNA) where: Base-Base interactions energy: -238.667 where: short stacking energy: -85.624 Base-Backbone interact. energy: -1.120 local terms energy: -93.252549 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -329.190200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.190200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.237764 (E_RNA) where: Base-Base interactions energy: -236.934 where: short stacking energy: -104.392 Base-Backbone interact. energy: -0.524 local terms energy: -91.779604 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -292.812311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.812311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.895590 (E_RNA) where: Base-Base interactions energy: -207.834 where: short stacking energy: -82.653 Base-Backbone interact. energy: -0.497 local terms energy: -84.564029 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -15.031 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: 2 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -300.664136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.664136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.931556 (E_RNA) where: Base-Base interactions energy: -219.654 where: short stacking energy: -85.108 Base-Backbone interact. energy: -0.310 local terms energy: -80.967145 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -308.293506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.293506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.469017 (E_RNA) where: Base-Base interactions energy: -212.316 where: short stacking energy: -78.826 Base-Backbone interact. energy: -0.277 local terms energy: -95.876125 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -17.968 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: 8 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -298.581749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.581749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.824781 (E_RNA) where: Base-Base interactions energy: -213.395 where: short stacking energy: -84.662 Base-Backbone interact. energy: -0.564 local terms energy: -84.865877 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -21.016 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: 5 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -281.474589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.474589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.679588 (E_RNA) where: Base-Base interactions energy: -200.864 where: short stacking energy: -74.436 Base-Backbone interact. energy: -0.199 local terms energy: -80.616706 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -289.917645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.917645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.262865 (E_RNA) where: Base-Base interactions energy: -211.273 where: short stacking energy: -77.947 Base-Backbone interact. energy: -0.253 local terms energy: -78.737280 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -18.553 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: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -342.073235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.073235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.118914 (E_RNA) where: Base-Base interactions energy: -245.300 where: short stacking energy: -101.503 Base-Backbone interact. energy: -0.482 local terms energy: -96.336287 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -321.563397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.563397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.842344 (E_RNA) where: Base-Base interactions energy: -233.338 where: short stacking energy: -78.497 Base-Backbone interact. energy: -0.653 local terms energy: -87.851095 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -309.066782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.066782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.280637 (E_RNA) where: Base-Base interactions energy: -217.969 where: short stacking energy: -85.593 Base-Backbone interact. energy: -0.292 local terms energy: -91.019413 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -22.573 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: 4 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -279.948175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.948175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.984187 (E_RNA) where: Base-Base interactions energy: -202.447 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.259 local terms energy: -77.278128 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -299.720636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.720636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.046500 (E_RNA) where: Base-Base interactions energy: -213.497 where: short stacking energy: -82.327 Base-Backbone interact. energy: -0.396 local terms energy: -86.153333 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -309.032280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.032280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.231026 (E_RNA) where: Base-Base interactions energy: -220.322 where: short stacking energy: -79.852 Base-Backbone interact. energy: -0.482 local terms energy: -88.427240 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -21.481 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: 458 Temperature: 1.285714 Total energy: -288.110360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.110360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.350221 (E_RNA) where: Base-Base interactions energy: -214.016 where: short stacking energy: -81.906 Base-Backbone interact. energy: 1.056 local terms energy: -75.390472 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -273.790195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.790195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.266838 (E_RNA) where: Base-Base interactions energy: -191.907 where: short stacking energy: -66.963 Base-Backbone interact. energy: -0.313 local terms energy: -82.046839 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -343.724120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.724120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.848422 (E_RNA) where: Base-Base interactions energy: -238.911 where: short stacking energy: -98.459 Base-Backbone interact. energy: -0.258 local terms energy: -104.679552 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -331.280082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.280082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.285569 (E_RNA) where: Base-Base interactions energy: -230.015 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.983 local terms energy: -100.287962 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -24.420 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: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -319.154999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.154999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.188516 (E_RNA) where: Base-Base interactions energy: -221.227 where: short stacking energy: -70.093 Base-Backbone interact. energy: -0.496 local terms energy: -97.465486 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -20.117 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: 459 Temperature: 1.092857 Total energy: -310.983383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.983383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.162849 (E_RNA) where: Base-Base interactions energy: -214.093 where: short stacking energy: -77.384 Base-Backbone interact. energy: -0.723 local terms energy: -96.347481 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -272.045141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.045141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.321162 (E_RNA) where: Base-Base interactions energy: -211.014 where: short stacking energy: -76.742 Base-Backbone interact. energy: -0.683 local terms energy: -60.623489 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -295.910708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.910708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.016397 (E_RNA) where: Base-Base interactions energy: -227.689 where: short stacking energy: -88.086 Base-Backbone interact. energy: 0.085 local terms energy: -68.412239 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -22.147 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: 459 Temperature: 1.285714 Total energy: -295.504668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.504668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.524527 (E_RNA) where: Base-Base interactions energy: -219.618 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.240 local terms energy: -75.666357 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -19.788 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: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -277.141388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.141388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.437194 (E_RNA) where: Base-Base interactions energy: -202.653 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.440 local terms energy: -74.344302 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -356.401396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.401396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.407136 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.518 local terms energy: -106.279153 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -26.355 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -335.658165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.658165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.747992 (E_RNA) where: Base-Base interactions energy: -239.626 where: short stacking energy: -95.321 Base-Backbone interact. energy: -0.561 local terms energy: -95.561042 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.215 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: 460 Temperature: 1.028571 Total energy: -311.747182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.747182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.020314 (E_RNA) where: Base-Base interactions energy: -219.489 where: short stacking energy: -82.925 Base-Backbone interact. energy: -0.473 local terms energy: -92.058171 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -19.107 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: 7 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -321.955258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.955258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.154845 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -83.924 Base-Backbone interact. energy: -0.371 local terms energy: -86.557216 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -21.988 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: 1 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -321.588305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.588305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.610054 (E_RNA) where: Base-Base interactions energy: -239.858 where: short stacking energy: -86.597 Base-Backbone interact. energy: 3.040 local terms energy: -84.791561 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -285.055640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.055640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.332176 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -75.236 Base-Backbone interact. energy: -0.466 local terms energy: -79.104250 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -303.031997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.031997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.677619 (E_RNA) where: Base-Base interactions energy: -235.274 where: short stacking energy: -87.012 Base-Backbone interact. energy: -0.642 local terms energy: -67.761852 where: bonds (distance) C4'-P energy: -3.654 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -21.426 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -276.068292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.068292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.249075 (E_RNA) where: Base-Base interactions energy: -206.613 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.357 local terms energy: -69.279349 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -345.505380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.505380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.758828 (E_RNA) where: Base-Base interactions energy: -244.919 where: short stacking energy: -100.435 Base-Backbone interact. energy: 0.060 local terms energy: -100.899724 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -307.793166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.793166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.088673 (E_RNA) where: Base-Base interactions energy: -212.327 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.430 local terms energy: -95.331958 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -311.769954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.769954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.886785 (E_RNA) where: Base-Base interactions energy: -219.153 where: short stacking energy: -90.222 Base-Backbone interact. energy: 0.685 local terms energy: -93.417835 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -25.415 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: 461 Temperature: 1.092857 Total energy: -310.408627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.408627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.591216 (E_RNA) where: Base-Base interactions energy: -219.544 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.629 local terms energy: -90.417887 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -295.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.594315 (E_RNA) where: Base-Base interactions energy: -208.691 where: short stacking energy: -80.118 Base-Backbone interact. energy: -0.134 local terms energy: -86.768837 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -19.602 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: 6 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -282.182888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.182888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.207474 (E_RNA) where: Base-Base interactions energy: -193.347 where: short stacking energy: -72.286 Base-Backbone interact. energy: 0.582 local terms energy: -89.442550 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.708 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: 4 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -289.469649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.469649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.983631 (E_RNA) where: Base-Base interactions energy: -206.249 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.712 local terms energy: -83.022715 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -283.517858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.517858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.643056 (E_RNA) where: Base-Base interactions energy: -219.356 where: short stacking energy: -80.526 Base-Backbone interact. energy: -0.985 local terms energy: -63.301371 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -18.055 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: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -343.022120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.022120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.053509 (E_RNA) where: Base-Base interactions energy: -242.296 where: short stacking energy: -98.877 Base-Backbone interact. energy: -1.531 local terms energy: -99.226557 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -307.020465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.020465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.064440 (E_RNA) where: Base-Base interactions energy: -214.504 where: short stacking energy: -83.974 Base-Backbone interact. energy: -0.243 local terms energy: -92.316911 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -20.474 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: 7 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -308.475716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.475716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.779660 (E_RNA) where: Base-Base interactions energy: -216.874 where: short stacking energy: -86.008 Base-Backbone interact. energy: -0.578 local terms energy: -91.327508 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -316.275584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.275584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.314945 (E_RNA) where: Base-Base interactions energy: -217.654 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.486 local terms energy: -98.174678 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -24.132 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: 462 Temperature: 1.157143 Total energy: -319.442877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.442877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.453267 (E_RNA) where: Base-Base interactions energy: -227.591 where: short stacking energy: -86.833 Base-Backbone interact. energy: -0.620 local terms energy: -91.242006 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -270.879796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.879796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.924468 (E_RNA) where: Base-Base interactions energy: -195.504 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.406 local terms energy: -75.014622 where: bonds (distance) C4'-P energy: -8.698 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -277.853397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.853397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.230479 (E_RNA) where: Base-Base interactions energy: -208.470 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.302 local terms energy: -69.458541 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -6.210 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -292.794217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.794217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.877550 (E_RNA) where: Base-Base interactions energy: -218.827 where: short stacking energy: -79.823 Base-Backbone interact. energy: -0.528 local terms energy: -73.522140 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -344.189337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.189337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.303481 (E_RNA) where: Base-Base interactions energy: -241.727 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.498 local terms energy: -102.078223 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -314.865805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.865805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.992501 (E_RNA) where: Base-Base interactions energy: -235.005 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.390 local terms energy: -79.597652 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -18.096 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: 7 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -321.630703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.630703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.821775 (E_RNA) where: Base-Base interactions energy: -229.762 where: short stacking energy: -97.271 Base-Backbone interact. energy: -0.506 local terms energy: -91.553407 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -23.317 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: 1 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -322.867442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.867442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.097547 (E_RNA) where: Base-Base interactions energy: -240.036 where: short stacking energy: -90.332 Base-Backbone interact. energy: -0.177 local terms energy: -82.885152 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -18.700 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: 2 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -306.875321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.875321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.172759 (E_RNA) where: Base-Base interactions energy: -219.500 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.420 local terms energy: -87.252780 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -281.593424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.593424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.894086 (E_RNA) where: Base-Base interactions energy: -201.235 where: short stacking energy: -72.052 Base-Backbone interact. energy: 0.155 local terms energy: -80.814061 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -284.854828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.854828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.353487 (E_RNA) where: Base-Base interactions energy: -201.651 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.625 local terms energy: -83.077894 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -282.323104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.323104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.746075 (E_RNA) where: Base-Base interactions energy: -200.365 where: short stacking energy: -74.092 Base-Backbone interact. energy: -0.448 local terms energy: -81.933542 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -343.994441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.994441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.020263 (E_RNA) where: Base-Base interactions energy: -246.693 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.273 local terms energy: -97.054727 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -24.148 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: 464 Temperature: 0.964286 Total energy: -314.827597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.827597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.898976 (E_RNA) where: Base-Base interactions energy: -232.951 where: short stacking energy: -89.426 Base-Backbone interact. energy: -0.626 local terms energy: -81.321755 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -321.229290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.229290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.312551 (E_RNA) where: Base-Base interactions energy: -237.860 where: short stacking energy: -95.485 Base-Backbone interact. energy: 1.224 local terms energy: -84.676474 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -311.917987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.917987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.137572 (E_RNA) where: Base-Base interactions energy: -216.234 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.282 local terms energy: -95.621902 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -319.833934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.833934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.983965 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -82.901 Base-Backbone interact. energy: 0.256 local terms energy: -82.514875 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -282.794465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.794465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.911644 (E_RNA) where: Base-Base interactions energy: -203.899 where: short stacking energy: -76.483 Base-Backbone interact. energy: -1.816 local terms energy: -77.196684 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -279.647415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.647415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.753230 (E_RNA) where: Base-Base interactions energy: -202.608 where: short stacking energy: -78.293 Base-Backbone interact. energy: -1.227 local terms energy: -75.918080 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -274.648505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.648505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.044613 (E_RNA) where: Base-Base interactions energy: -195.449 where: short stacking energy: -74.943 Base-Backbone interact. energy: -0.690 local terms energy: -78.904982 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -336.357704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.357704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.638919 (E_RNA) where: Base-Base interactions energy: -237.949 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.084 local terms energy: -98.606059 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -325.448653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.448653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.485873 (E_RNA) where: Base-Base interactions energy: -233.492 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.041 local terms energy: -91.953129 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -21.782 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: 1 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -323.199519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.199519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.259867 (E_RNA) where: Base-Base interactions energy: -231.175 where: short stacking energy: -92.548 Base-Backbone interact. energy: -1.819 local terms energy: -90.266537 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -316.708469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.708469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.821240 (E_RNA) where: Base-Base interactions energy: -227.740 where: short stacking energy: -96.801 Base-Backbone interact. energy: -0.396 local terms energy: -88.685787 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -22.434 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: 7 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -298.343013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.343013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.588847 (E_RNA) where: Base-Base interactions energy: -218.005 where: short stacking energy: -82.688 Base-Backbone interact. energy: -0.327 local terms energy: -80.257171 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -17.910 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: 465 Temperature: 1.221429 Total energy: -292.287823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.287823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.427898 (E_RNA) where: Base-Base interactions energy: -203.048 where: short stacking energy: -70.335 Base-Backbone interact. energy: -1.549 local terms energy: -87.831636 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -278.084086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.084086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.220341 (E_RNA) where: Base-Base interactions energy: -206.919 where: short stacking energy: -74.854 Base-Backbone interact. energy: -0.582 local terms energy: -70.719451 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -271.700837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.700837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.768334 (E_RNA) where: Base-Base interactions energy: -209.189 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.738 local terms energy: -61.841261 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -5.506 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -324.747093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.747093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.828104 (E_RNA) where: Base-Base interactions energy: -237.052 where: short stacking energy: -88.412 Base-Backbone interact. energy: -1.220 local terms energy: -86.556036 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -335.427612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.427612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.503331 (E_RNA) where: Base-Base interactions energy: -240.210 where: short stacking energy: -100.085 Base-Backbone interact. energy: -0.936 local terms energy: -94.357059 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -331.478165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.478165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.511669 (E_RNA) where: Base-Base interactions energy: -239.839 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.582 local terms energy: -91.091066 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -23.480 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: 466 Temperature: 1.092857 Total energy: -311.027717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.027717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.120206 (E_RNA) where: Base-Base interactions energy: -221.315 where: short stacking energy: -89.626 Base-Backbone interact. energy: -0.183 local terms energy: -89.622469 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -313.081339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.081339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.235183 (E_RNA) where: Base-Base interactions energy: -224.533 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.410 local terms energy: -88.292655 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -286.797667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.797667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.798525 (E_RNA) where: Base-Base interactions energy: -206.753 where: short stacking energy: -74.470 Base-Backbone interact. energy: -1.044 local terms energy: -79.000732 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -290.919686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.919686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.061560 (E_RNA) where: Base-Base interactions energy: -213.052 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.402 local terms energy: -77.606930 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -280.800340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.800340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.041470 (E_RNA) where: Base-Base interactions energy: -200.311 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.971 local terms energy: -79.759007 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -332.534959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.534959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.579725 (E_RNA) where: Base-Base interactions energy: -237.157 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.373 local terms energy: -95.049870 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -24.811 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: 467 Temperature: 0.964286 Total energy: -329.442400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.442400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.567691 (E_RNA) where: Base-Base interactions energy: -240.344 where: short stacking energy: -98.282 Base-Backbone interact. energy: 1.348 local terms energy: -90.571438 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -323.069221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.069221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.205876 (E_RNA) where: Base-Base interactions energy: -230.739 where: short stacking energy: -88.584 Base-Backbone interact. energy: -0.362 local terms energy: -92.105380 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -310.209005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.209005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.423406 (E_RNA) where: Base-Base interactions energy: -220.552 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.319 local terms energy: -89.552474 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -306.745994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.745994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.942720 (E_RNA) where: Base-Base interactions energy: -213.335 where: short stacking energy: -86.796 Base-Backbone interact. energy: -0.372 local terms energy: -93.235092 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -286.952376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.952376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.980522 (E_RNA) where: Base-Base interactions energy: -221.088 where: short stacking energy: -77.444 Base-Backbone interact. energy: -1.474 local terms energy: -64.419300 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -7.943 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -276.177111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.177111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.327387 (E_RNA) where: Base-Base interactions energy: -214.503 where: short stacking energy: -83.358 Base-Backbone interact. energy: 0.661 local terms energy: -62.485499 where: bonds (distance) C4'-P energy: -8.620 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -246.994940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.994940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.878176 (E_RNA) where: Base-Base interactions energy: -172.516 where: short stacking energy: -58.911 Base-Backbone interact. energy: -1.029 local terms energy: -74.333065 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -14.782 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: 468 Temperature: 0.900000 Total energy: -330.109831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.109831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.238484 (E_RNA) where: Base-Base interactions energy: -243.878 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.346 local terms energy: -86.014799 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -24.462 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: 468 Temperature: 0.964286 Total energy: -327.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.968672 (E_RNA) where: Base-Base interactions energy: -248.095 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.369 local terms energy: -79.504644 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -319.910373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.910373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.910373 (E_RNA) where: Base-Base interactions energy: -226.935 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.507 local terms energy: -92.468653 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: -0.000 (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: 468 Temperature: 1.092857 Total energy: -301.128404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.128404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.239869 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.542 local terms energy: -82.358790 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -20.170 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: 5 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -297.264053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.264053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.354432 (E_RNA) where: Base-Base interactions energy: -209.600 where: short stacking energy: -77.955 Base-Backbone interact. energy: -1.304 local terms energy: -86.450233 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -305.783115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.783115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.892082 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -89.261 Base-Backbone interact. energy: -0.591 local terms energy: -84.652033 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -263.854008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.854008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.915416 (E_RNA) where: Base-Base interactions energy: -206.213 where: short stacking energy: -60.433 Base-Backbone interact. energy: -0.686 local terms energy: -57.016360 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -0.231 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -271.735397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.735397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.305206 (E_RNA) where: Base-Base interactions energy: -196.858 where: short stacking energy: -74.045 Base-Backbone interact. energy: -1.206 local terms energy: -74.241250 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -341.268721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.268721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.451237 (E_RNA) where: Base-Base interactions energy: -250.688 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.522 local terms energy: -90.240670 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -337.218986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.218986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.343890 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -93.261 Base-Backbone interact. energy: -1.150 local terms energy: -95.503209 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -315.869763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.869763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.031145 (E_RNA) where: Base-Base interactions energy: -227.425 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.877 local terms energy: -87.729800 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -21.052 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: 5 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -322.490395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.490395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.538043 (E_RNA) where: Base-Base interactions energy: -227.310 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.663 local terms energy: -94.564694 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -21.973 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: 469 Temperature: 1.157143 Total energy: -297.110821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.110821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.250735 (E_RNA) where: Base-Base interactions energy: -224.224 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.536 local terms energy: -72.491337 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -300.012553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.107108 (E_RNA) where: Base-Base interactions energy: -221.366 where: short stacking energy: -87.224 Base-Backbone interact. energy: 0.033 local terms energy: -78.773646 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -21.674 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: 469 Temperature: 1.285714 Total energy: -278.242341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.242341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.252146 (E_RNA) where: Base-Base interactions energy: -196.031 where: short stacking energy: -67.389 Base-Backbone interact. energy: 4.541 local terms energy: -86.762056 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -269.227370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.227370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.574527 (E_RNA) where: Base-Base interactions energy: -192.431 where: short stacking energy: -72.263 Base-Backbone interact. energy: -0.384 local terms energy: -76.759804 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -337.510284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.510284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.835200 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.078 local terms energy: -92.073463 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -334.643559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.643559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.686238 (E_RNA) where: Base-Base interactions energy: -246.017 where: short stacking energy: -101.407 Base-Backbone interact. energy: -1.019 local terms energy: -87.650121 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -24.163 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: 5 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -309.628350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.628350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893582 (E_RNA) where: Base-Base interactions energy: -229.659 where: short stacking energy: -87.979 Base-Backbone interact. energy: -0.683 local terms energy: -79.551192 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -312.799525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.799525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.264742 (E_RNA) where: Base-Base interactions energy: -228.093 where: short stacking energy: -93.467 Base-Backbone interact. energy: -0.433 local terms energy: -84.738756 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -293.289987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.289987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.780630 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -80.681 Base-Backbone interact. energy: -1.430 local terms energy: -74.630058 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -9.504 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -298.205511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.205511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.436322 (E_RNA) where: Base-Base interactions energy: -215.153 where: short stacking energy: -79.946 Base-Backbone interact. energy: -0.345 local terms energy: -82.938757 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -281.593520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.593520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.848717 (E_RNA) where: Base-Base interactions energy: -206.906 where: short stacking energy: -77.667 Base-Backbone interact. energy: -0.065 local terms energy: -74.877867 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -272.421778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.421778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.447972 (E_RNA) where: Base-Base interactions energy: -202.069 where: short stacking energy: -68.069 Base-Backbone interact. energy: 1.377 local terms energy: -71.755303 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -13.498 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -361.415825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.415825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.419924 (E_RNA) where: Base-Base interactions energy: -258.277 where: short stacking energy: -101.906 Base-Backbone interact. energy: 0.054 local terms energy: -103.196625 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -342.904326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.904326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.983886 (E_RNA) where: Base-Base interactions energy: -242.275 where: short stacking energy: -100.511 Base-Backbone interact. energy: -0.528 local terms energy: -100.181283 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -24.503 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: 471 Temperature: 1.028571 Total energy: -316.095802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.095802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.355890 (E_RNA) where: Base-Base interactions energy: -227.302 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.367 local terms energy: -88.686383 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -326.845314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.845314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.229989 (E_RNA) where: Base-Base interactions energy: -237.437 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.323 local terms energy: -89.469677 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -22.400 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: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -293.827298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.827298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.921101 (E_RNA) where: Base-Base interactions energy: -205.901 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.044 local terms energy: -87.975701 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -289.347427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.347427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.428395 (E_RNA) where: Base-Base interactions energy: -209.775 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.232 local terms energy: -79.421764 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -17.323 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: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -280.597615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.597615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.746305 (E_RNA) where: Base-Base interactions energy: -202.408 where: short stacking energy: -77.159 Base-Backbone interact. energy: -0.343 local terms energy: -77.995138 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -263.623292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.623292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.675065 (E_RNA) where: Base-Base interactions energy: -191.040 where: short stacking energy: -67.654 Base-Backbone interact. energy: 5.027 local terms energy: -77.661925 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -333.916326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.916326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.996537 (E_RNA) where: Base-Base interactions energy: -235.789 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.277 local terms energy: -97.930776 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -332.350208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.350208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.354166 (E_RNA) where: Base-Base interactions energy: -248.656 where: short stacking energy: -98.444 Base-Backbone interact. energy: -0.388 local terms energy: -83.310119 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -22.204 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: 3 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -319.207835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.207835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.547100 (E_RNA) where: Base-Base interactions energy: -228.355 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.356 local terms energy: -90.836882 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -317.926797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.926797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.926797 (E_RNA) where: Base-Base interactions energy: -225.928 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.770 local terms energy: -91.229096 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -308.890464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.890464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.969909 (E_RNA) where: Base-Base interactions energy: -221.820 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.382 local terms energy: -86.767740 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -18.399 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: 472 Temperature: 1.221429 Total energy: -283.645269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.645269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.738564 (E_RNA) where: Base-Base interactions energy: -200.840 where: short stacking energy: -62.293 Base-Backbone interact. energy: -0.525 local terms energy: -82.373995 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -264.267547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.267547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.415230 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -75.093 Base-Backbone interact. energy: 0.107 local terms energy: -62.586876 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -16.713 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: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -273.091513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.091513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.448234 (E_RNA) where: Base-Base interactions energy: -191.974 where: short stacking energy: -66.502 Base-Backbone interact. energy: -0.901 local terms energy: -80.573583 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -12.737 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -344.415428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.415428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.470083 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.522 local terms energy: -95.480461 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -24.055 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: 1 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -339.841905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.841905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.064100 (E_RNA) where: Base-Base interactions energy: -242.656 where: short stacking energy: -92.969 Base-Backbone interact. energy: -0.379 local terms energy: -97.028816 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -23.738 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: 3 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -314.228737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.228737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.239641 (E_RNA) where: Base-Base interactions energy: -229.250 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.237 local terms energy: -84.752803 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -306.126599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.126599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.630531 (E_RNA) where: Base-Base interactions energy: -217.511 where: short stacking energy: -81.496 Base-Backbone interact. energy: 0.374 local terms energy: -89.493226 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -322.002401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.002401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.363529 (E_RNA) where: Base-Base interactions energy: -233.854 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.173 local terms energy: -88.336030 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -23.737 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: 6 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -273.153908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.153908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.262604 (E_RNA) where: Base-Base interactions energy: -199.432 where: short stacking energy: -71.943 Base-Backbone interact. energy: -0.567 local terms energy: -73.264014 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -302.051710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.051710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.250690 (E_RNA) where: Base-Base interactions energy: -213.766 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.637 local terms energy: -87.847732 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -255.792703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.792703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.904380 (E_RNA) where: Base-Base interactions energy: -180.557 where: short stacking energy: -64.005 Base-Backbone interact. energy: -0.509 local terms energy: -74.837777 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -350.809310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.809310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.931675 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.083 local terms energy: -101.190415 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -23.991 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: 474 Temperature: 0.964286 Total energy: -325.412439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.412439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.577664 (E_RNA) where: Base-Base interactions energy: -237.050 where: short stacking energy: -97.611 Base-Backbone interact. energy: -0.090 local terms energy: -88.437006 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -323.556096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.740608 (E_RNA) where: Base-Base interactions energy: -238.137 where: short stacking energy: -91.625 Base-Backbone interact. energy: -1.364 local terms energy: -84.239988 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -24.065 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: 2 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -302.157027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.157027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.220773 (E_RNA) where: Base-Base interactions energy: -218.442 where: short stacking energy: -86.399 Base-Backbone interact. energy: -0.859 local terms energy: -82.919810 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -291.429178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.429178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.926339 (E_RNA) where: Base-Base interactions energy: -207.784 where: short stacking energy: -81.748 Base-Backbone interact. energy: -0.430 local terms energy: -83.712738 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -311.115098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.115098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.234051 (E_RNA) where: Base-Base interactions energy: -230.568 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.195 local terms energy: -80.471354 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -24.959 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: 474 Temperature: 1.285714 Total energy: -287.963342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.963342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.316664 (E_RNA) where: Base-Base interactions energy: -207.033 where: short stacking energy: -72.532 Base-Backbone interact. energy: -0.348 local terms energy: -80.935546 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -17.707 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: 474 Temperature: 1.350000 Total energy: -261.491981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.491981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.810637 (E_RNA) where: Base-Base interactions energy: -180.463 where: short stacking energy: -74.514 Base-Backbone interact. energy: -0.287 local terms energy: -81.061053 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -348.921601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.921601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.041562 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -99.982 Base-Backbone interact. energy: -0.265 local terms energy: -95.397355 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -338.184869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.184869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.254600 (E_RNA) where: Base-Base interactions energy: -237.642 where: short stacking energy: -95.215 Base-Backbone interact. energy: -1.330 local terms energy: -99.281937 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -327.179178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.179178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.275040 (E_RNA) where: Base-Base interactions energy: -242.766 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.279 local terms energy: -84.229704 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -299.856356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.856356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.917339 (E_RNA) where: Base-Base interactions energy: -217.442 where: short stacking energy: -95.191 Base-Backbone interact. energy: -0.642 local terms energy: -81.832922 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -20.724 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: 475 Temperature: 1.157143 Total energy: -304.744892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.744892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.892120 (E_RNA) where: Base-Base interactions energy: -226.562 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.333 local terms energy: -77.996796 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -300.188839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.188839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.337601 (E_RNA) where: Base-Base interactions energy: -219.039 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.344 local terms energy: -80.953715 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -285.285840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.285840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.812398 (E_RNA) where: Base-Base interactions energy: -207.569 where: short stacking energy: -78.850 Base-Backbone interact. energy: -0.390 local terms energy: -77.853534 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -19.750 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: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -251.335236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.335236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.549924 (E_RNA) where: Base-Base interactions energy: -181.572 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.754 local terms energy: -69.224262 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -19.777 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: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -327.654432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.009612 (E_RNA) where: Base-Base interactions energy: -234.512 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.569 local terms energy: -92.928564 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -22.464 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: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -327.265886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.265886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.616853 (E_RNA) where: Base-Base interactions energy: -235.251 where: short stacking energy: -85.089 Base-Backbone interact. energy: 0.019 local terms energy: -92.385174 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -20.373 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -333.772006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.772006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.866038 (E_RNA) where: Base-Base interactions energy: -236.993 where: short stacking energy: -100.269 Base-Backbone interact. energy: 0.993 local terms energy: -97.865988 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -23.366 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: 6 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -280.679040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.679040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.744670 (E_RNA) where: Base-Base interactions energy: -195.667 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.137 local terms energy: -84.940643 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -310.772480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.772480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.942596 (E_RNA) where: Base-Base interactions energy: -215.988 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.344 local terms energy: -94.610935 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -22.632 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: 2 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -306.277924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.277924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.635144 (E_RNA) where: Base-Base interactions energy: -219.308 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.596 local terms energy: -86.731213 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -306.466166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.466166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.612529 (E_RNA) where: Base-Base interactions energy: -216.836 where: short stacking energy: -90.630 Base-Backbone interact. energy: -0.398 local terms energy: -89.378325 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -254.581221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.581221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.172827 (E_RNA) where: Base-Base interactions energy: -190.926 where: short stacking energy: -69.326 Base-Backbone interact. energy: 1.347 local terms energy: -65.594003 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -319.183828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.183828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.234777 (E_RNA) where: Base-Base interactions energy: -221.353 where: short stacking energy: -92.905 Base-Backbone interact. energy: -0.277 local terms energy: -97.604375 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -327.634833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.634833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.979007 (E_RNA) where: Base-Base interactions energy: -241.575 where: short stacking energy: -96.250 Base-Backbone interact. energy: -0.181 local terms energy: -86.222567 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -22.843 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: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -323.361326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.361326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.407122 (E_RNA) where: Base-Base interactions energy: -238.227 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.262 local terms energy: -84.917435 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -19.465 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: 8 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -324.401578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.401578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.440001 (E_RNA) where: Base-Base interactions energy: -233.244 where: short stacking energy: -95.938 Base-Backbone interact. energy: -0.762 local terms energy: -90.434240 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -273.250896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.250896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.384705 (E_RNA) where: Base-Base interactions energy: -199.723 where: short stacking energy: -78.264 Base-Backbone interact. energy: -0.345 local terms energy: -73.317399 where: bonds (distance) C4'-P energy: -6.670 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -306.118442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.118442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.174580 (E_RNA) where: Base-Base interactions energy: -217.984 where: short stacking energy: -80.554 Base-Backbone interact. energy: -0.637 local terms energy: -87.553352 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -306.714911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.714911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.851862 (E_RNA) where: Base-Base interactions energy: -222.653 where: short stacking energy: -92.743 Base-Backbone interact. energy: 0.520 local terms energy: -84.718517 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -272.405386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.405386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.555623 (E_RNA) where: Base-Base interactions energy: -190.567 where: short stacking energy: -70.117 Base-Backbone interact. energy: -0.442 local terms energy: -81.546673 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -337.046487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.046487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046487 (E_RNA) where: Base-Base interactions energy: -240.364 where: short stacking energy: -103.603 Base-Backbone interact. energy: 0.029 local terms energy: -96.710729 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -320.458495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.458495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.504444 (E_RNA) where: Base-Base interactions energy: -226.058 where: short stacking energy: -88.441 Base-Backbone interact. energy: -0.718 local terms energy: -93.728506 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -24.514 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: 478 Temperature: 1.028571 Total energy: -336.221722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.221722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.221722 (E_RNA) where: Base-Base interactions energy: -246.390 where: short stacking energy: -93.989 Base-Backbone interact. energy: -0.267 local terms energy: -89.564912 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -15.384 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: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -301.314385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.314385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.473014 (E_RNA) where: Base-Base interactions energy: -218.035 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.225 local terms energy: -83.213852 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -299.534185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.534185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.590710 (E_RNA) where: Base-Base interactions energy: -219.066 where: short stacking energy: -86.502 Base-Backbone interact. energy: -0.229 local terms energy: -80.295623 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -20.984 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: 478 Temperature: 1.221429 Total energy: -272.924132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.924132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.018833 (E_RNA) where: Base-Base interactions energy: -194.234 where: short stacking energy: -76.272 Base-Backbone interact. energy: -0.392 local terms energy: -78.392192 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -14.283 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: 2 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -296.812702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.812702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.008217 (E_RNA) where: Base-Base interactions energy: -209.867 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.081 local terms energy: -87.059991 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -20.151 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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -243.615650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.615650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.975617 (E_RNA) where: Base-Base interactions energy: -162.841 where: short stacking energy: -59.175 Base-Backbone interact. energy: 0.987 local terms energy: -82.121808 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -12.338 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: 479 Temperature: 0.900000 Total energy: -326.510591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.510591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.589273 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -91.294 Base-Backbone interact. energy: -0.787 local terms energy: -91.444749 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -340.874287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.874287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.054319 (E_RNA) where: Base-Base interactions energy: -248.349 where: short stacking energy: -99.142 Base-Backbone interact. energy: -0.359 local terms energy: -92.346088 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -322.543842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.543842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.581292 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.048 local terms energy: -92.785586 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -22.704 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: 479 Temperature: 1.092857 Total energy: -296.188312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.188312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.634811 (E_RNA) where: Base-Base interactions energy: -199.152 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.591 local terms energy: -96.890924 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -307.028955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.028955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.046415 (E_RNA) where: Base-Base interactions energy: -221.060 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.547 local terms energy: -85.438915 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -287.255628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.255628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.364009 (E_RNA) where: Base-Base interactions energy: -219.243 where: short stacking energy: -84.598 Base-Backbone interact. energy: 0.325 local terms energy: -68.445967 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -22.462 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: 6 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -263.572119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.572119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.607337 (E_RNA) where: Base-Base interactions energy: -198.006 where: short stacking energy: -79.747 Base-Backbone interact. energy: 0.312 local terms energy: -65.913791 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -259.364263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.364263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.480209 (E_RNA) where: Base-Base interactions energy: -183.923 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.526 local terms energy: -75.030892 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -339.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.670809 (E_RNA) where: Base-Base interactions energy: -240.217 where: short stacking energy: -94.909 Base-Backbone interact. energy: -0.912 local terms energy: -98.541401 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -20.131 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -334.690696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.690696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.730874 (E_RNA) where: Base-Base interactions energy: -244.820 where: short stacking energy: -100.890 Base-Backbone interact. energy: -0.155 local terms energy: -89.755912 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -335.457979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.457979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.577147 (E_RNA) where: Base-Base interactions energy: -238.182 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.724 local terms energy: -96.670631 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -24.389 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: 4 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -291.072091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.072091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.136882 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -74.903 Base-Backbone interact. energy: -0.138 local terms energy: -84.210239 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -295.467385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.467385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.608316 (E_RNA) where: Base-Base interactions energy: -207.981 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.316 local terms energy: -87.310847 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -22.797 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: 1 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -277.226491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.226491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.843140 (E_RNA) where: Base-Base interactions energy: -195.651 where: short stacking energy: -68.462 Base-Backbone interact. energy: -0.543 local terms energy: -81.649011 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -279.768766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.768766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.204396 (E_RNA) where: Base-Base interactions energy: -205.355 where: short stacking energy: -68.327 Base-Backbone interact. energy: 5.233 local terms energy: -80.082957 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -17.349 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -263.019069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.019069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.165171 (E_RNA) where: Base-Base interactions energy: -189.423 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.101 local terms energy: -73.641624 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -337.462653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.462653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.504973 (E_RNA) where: Base-Base interactions energy: -250.679 where: short stacking energy: -91.555 Base-Backbone interact. energy: -0.304 local terms energy: -86.522221 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -331.678290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.678290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.773883 (E_RNA) where: Base-Base interactions energy: -237.581 where: short stacking energy: -95.306 Base-Backbone interact. energy: -0.823 local terms energy: -93.369156 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -327.815323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.815323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.038801 (E_RNA) where: Base-Base interactions energy: -237.097 where: short stacking energy: -96.713 Base-Backbone interact. energy: -0.745 local terms energy: -90.196900 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -297.336452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.336452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.808944 (E_RNA) where: Base-Base interactions energy: -210.729 where: short stacking energy: -79.211 Base-Backbone interact. energy: 0.207 local terms energy: -87.287808 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -292.640547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.640547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.675611 (E_RNA) where: Base-Base interactions energy: -209.352 where: short stacking energy: -81.107 Base-Backbone interact. energy: -1.009 local terms energy: -82.314432 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -305.199849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.199849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.462238 (E_RNA) where: Base-Base interactions energy: -217.321 where: short stacking energy: -83.589 Base-Backbone interact. energy: -0.824 local terms energy: -87.317218 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -275.686448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.686448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.904697 (E_RNA) where: Base-Base interactions energy: -204.191 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.447 local terms energy: -71.266298 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -252.556186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.701618 (E_RNA) where: Base-Base interactions energy: -192.097 where: short stacking energy: -70.552 Base-Backbone interact. energy: 1.650 local terms energy: -62.254429 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -3.033 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -347.261657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.261657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.325023 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -100.252 Base-Backbone interact. energy: -0.285 local terms energy: -94.709933 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -19.947 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: 482 Temperature: 0.964286 Total energy: -337.295627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.295627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.312521 (E_RNA) where: Base-Base interactions energy: -239.219 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.777 local terms energy: -97.316501 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -26.273 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: 482 Temperature: 1.028571 Total energy: -308.818151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.818151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.874835 (E_RNA) where: Base-Base interactions energy: -222.347 where: short stacking energy: -84.409 Base-Backbone interact. energy: 2.578 local terms energy: -89.106000 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -21.185 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: 482 Temperature: 1.092857 Total energy: -310.017059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.017059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.335569 (E_RNA) where: Base-Base interactions energy: -226.559 where: short stacking energy: -88.314 Base-Backbone interact. energy: -0.432 local terms energy: -83.345090 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -313.105328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.105328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.285936 (E_RNA) where: Base-Base interactions energy: -228.704 where: short stacking energy: -90.014 Base-Backbone interact. energy: 0.139 local terms energy: -84.721543 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -23.322 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: 4 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -294.580563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.580563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.662812 (E_RNA) where: Base-Base interactions energy: -208.511 where: short stacking energy: -74.069 Base-Backbone interact. energy: -0.718 local terms energy: -85.433781 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -262.901313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.901313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.264477 (E_RNA) where: Base-Base interactions energy: -189.862 where: short stacking energy: -69.502 Base-Backbone interact. energy: -0.115 local terms energy: -73.287567 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -13.813 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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -264.847284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.847284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.002535 (E_RNA) where: Base-Base interactions energy: -192.150 where: short stacking energy: -74.673 Base-Backbone interact. energy: 0.876 local terms energy: -73.727860 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -15.915 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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -347.085216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.085216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.129573 (E_RNA) where: Base-Base interactions energy: -253.435 where: short stacking energy: -100.803 Base-Backbone interact. energy: -0.329 local terms energy: -93.364918 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -21.864 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: 2 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -328.688484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.688484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.694547 (E_RNA) where: Base-Base interactions energy: -239.297 where: short stacking energy: -97.945 Base-Backbone interact. energy: -0.544 local terms energy: -88.853372 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -329.194735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.194735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.243559 (E_RNA) where: Base-Base interactions energy: -235.060 where: short stacking energy: -96.588 Base-Backbone interact. energy: 2.245 local terms energy: -96.428472 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -26.182 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: 1 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -312.885238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.885238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.101701 (E_RNA) where: Base-Base interactions energy: -219.708 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.286 local terms energy: -93.107266 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -286.879240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.879240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.080721 (E_RNA) where: Base-Base interactions energy: -203.124 where: short stacking energy: -76.118 Base-Backbone interact. energy: 0.110 local terms energy: -84.065891 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -282.899838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.899838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.972821 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.491 local terms energy: -85.058161 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -268.845305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.845305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.119020 (E_RNA) where: Base-Base interactions energy: -183.774 where: short stacking energy: -72.727 Base-Backbone interact. energy: -1.044 local terms energy: -84.301645 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -256.435626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.435626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.649108 (E_RNA) where: Base-Base interactions energy: -183.193 where: short stacking energy: -60.612 Base-Backbone interact. energy: -0.029 local terms energy: -73.427098 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -17.371 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -342.744017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.744017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.863132 (E_RNA) where: Base-Base interactions energy: -254.610 where: short stacking energy: -98.706 Base-Backbone interact. energy: -0.634 local terms energy: -87.619646 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -21.865 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: 484 Temperature: 0.964286 Total energy: -325.810838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.810838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.858710 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.585 local terms energy: -90.387957 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -24.397 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: 484 Temperature: 1.028571 Total energy: -324.542461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.542461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.691789 (E_RNA) where: Base-Base interactions energy: -229.416 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.792 local terms energy: -94.484145 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -25.570 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: 484 Temperature: 1.092857 Total energy: -325.766681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.766681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.814398 (E_RNA) where: Base-Base interactions energy: -232.559 where: short stacking energy: -91.379 Base-Backbone interact. energy: -1.233 local terms energy: -92.022696 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -24.196 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: 5 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -299.233106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.233106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.324418 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.176 local terms energy: -82.035489 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -277.923276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.923276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.303557 (E_RNA) where: Base-Base interactions energy: -193.543 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.140 local terms energy: -84.619975 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -19.511 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -262.360931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.360931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.360931 (E_RNA) where: Base-Base interactions energy: -180.002 where: short stacking energy: -60.370 Base-Backbone interact. energy: -0.594 local terms energy: -81.764829 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -270.064157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.064157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.283922 (E_RNA) where: Base-Base interactions energy: -191.698 where: short stacking energy: -77.430 Base-Backbone interact. energy: -1.141 local terms energy: -77.445344 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -335.196304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.196304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.241308 (E_RNA) where: Base-Base interactions energy: -247.372 where: short stacking energy: -96.591 Base-Backbone interact. energy: -0.480 local terms energy: -87.389431 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -26.798 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: 3 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -334.214148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.214148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.413191 (E_RNA) where: Base-Base interactions energy: -238.274 where: short stacking energy: -98.983 Base-Backbone interact. energy: -0.474 local terms energy: -95.665674 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -303.414956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.414956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.643760 (E_RNA) where: Base-Base interactions energy: -222.958 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.123 local terms energy: -80.563065 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -314.918156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.918156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.993353 (E_RNA) where: Base-Base interactions energy: -227.839 where: short stacking energy: -91.764 Base-Backbone interact. energy: -0.972 local terms energy: -86.182590 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -25.391 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: 5 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -292.801961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.801961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.909898 (E_RNA) where: Base-Base interactions energy: -207.761 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.495 local terms energy: -84.654328 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -269.517470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.517470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.931222 (E_RNA) where: Base-Base interactions energy: -188.503 where: short stacking energy: -76.658 Base-Backbone interact. energy: -1.164 local terms energy: -80.264371 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -18.416 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: 6 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -266.006616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.006616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.137216 (E_RNA) where: Base-Base interactions energy: -182.663 where: short stacking energy: -64.955 Base-Backbone interact. energy: -1.340 local terms energy: -82.134069 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -268.777865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.777865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.243033 (E_RNA) where: Base-Base interactions energy: -197.588 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.134 local terms energy: -71.520862 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -342.635193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.635193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.665283 (E_RNA) where: Base-Base interactions energy: -250.380 where: short stacking energy: -105.931 Base-Backbone interact. energy: -0.419 local terms energy: -91.866826 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -25.287 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: 3 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -330.330838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.330838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.497973 (E_RNA) where: Base-Base interactions energy: -236.651 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.398 local terms energy: -93.449079 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -25.028 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: 486 Temperature: 1.028571 Total energy: -310.248632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.248632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.265857 (E_RNA) where: Base-Base interactions energy: -226.882 where: short stacking energy: -89.699 Base-Backbone interact. energy: -0.559 local terms energy: -82.824769 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -24.229 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: 486 Temperature: 1.092857 Total energy: -291.353840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.353840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.385704 (E_RNA) where: Base-Base interactions energy: -203.816 where: short stacking energy: -80.779 Base-Backbone interact. energy: 1.156 local terms energy: -88.726057 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -301.536691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.536691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.695279 (E_RNA) where: Base-Base interactions energy: -214.060 where: short stacking energy: -80.334 Base-Backbone interact. energy: -0.593 local terms energy: -87.042274 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -276.654297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.654297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.044275 (E_RNA) where: Base-Base interactions energy: -202.058 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.345 local terms energy: -74.641523 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -16.045 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: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -273.970978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.970978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.084626 (E_RNA) where: Base-Base interactions energy: -189.381 where: short stacking energy: -72.129 Base-Backbone interact. energy: 0.358 local terms energy: -85.061712 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -260.101829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.101829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.668274 (E_RNA) where: Base-Base interactions energy: -183.823 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.088 local terms energy: -76.756551 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -347.730420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.730420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.989953 (E_RNA) where: Base-Base interactions energy: -249.651 where: short stacking energy: -102.089 Base-Backbone interact. energy: -0.266 local terms energy: -98.072425 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -316.900426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.900426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.077342 (E_RNA) where: Base-Base interactions energy: -227.557 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.803 local terms energy: -88.717113 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -326.941185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.133658 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -100.634 Base-Backbone interact. energy: -1.390 local terms energy: -91.371965 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -320.709260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.709260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.709260 (E_RNA) where: Base-Base interactions energy: -231.514 where: short stacking energy: -86.264 Base-Backbone interact. energy: -1.087 local terms energy: -88.107751 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -301.245710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.245710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.361743 (E_RNA) where: Base-Base interactions energy: -220.813 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.467 local terms energy: -80.081308 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -282.261638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.261638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.501568 (E_RNA) where: Base-Base interactions energy: -205.316 where: short stacking energy: -84.855 Base-Backbone interact. energy: 0.010 local terms energy: -77.196225 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -271.228270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.228270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.237041 (E_RNA) where: Base-Base interactions energy: -192.731 where: short stacking energy: -74.337 Base-Backbone interact. energy: -0.877 local terms energy: -77.629318 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -14.121 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -259.704587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.704587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.723433 (E_RNA) where: Base-Base interactions energy: -176.300 where: short stacking energy: -75.034 Base-Backbone interact. energy: -0.267 local terms energy: -84.156254 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 1.019 (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: 488 Temperature: 0.900000 Total energy: -327.817654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.817654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.906116 (E_RNA) where: Base-Base interactions energy: -238.845 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.767 local terms energy: -88.293647 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -319.837227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.837227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.842187 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -83.949 Base-Backbone interact. energy: -0.483 local terms energy: -90.614471 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -328.358846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.358846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.446373 (E_RNA) where: Base-Base interactions energy: -235.233 where: short stacking energy: -92.853 Base-Backbone interact. energy: -0.493 local terms energy: -92.720181 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -21.737 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: 5 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -309.102516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.102516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.151501 (E_RNA) where: Base-Base interactions energy: -211.777 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.472 local terms energy: -96.902225 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -308.628250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.628250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.719314 (E_RNA) where: Base-Base interactions energy: -218.221 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.899 local terms energy: -89.599370 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -301.496350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.496350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.713732 (E_RNA) where: Base-Base interactions energy: -211.097 where: short stacking energy: -78.039 Base-Backbone interact. energy: -0.616 local terms energy: -90.000315 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -19.314 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: 7 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -272.283153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.283153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.408134 (E_RNA) where: Base-Base interactions energy: -208.236 where: short stacking energy: -74.971 Base-Backbone interact. energy: -0.537 local terms energy: -63.635381 where: bonds (distance) C4'-P energy: -5.847 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -14.750 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: 488 Temperature: 1.350000 Total energy: -245.145596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.145596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.555028 (E_RNA) where: Base-Base interactions energy: -167.196 where: short stacking energy: -64.228 Base-Backbone interact. energy: -1.183 local terms energy: -77.175626 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -18.798 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: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -330.939496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.939496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.047477 (E_RNA) where: Base-Base interactions energy: -237.995 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.513 local terms energy: -92.538915 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -21.684 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: 3 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -338.085051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.085051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.264408 (E_RNA) where: Base-Base interactions energy: -239.426 where: short stacking energy: -97.513 Base-Backbone interact. energy: -0.395 local terms energy: -98.443344 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -318.882000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.882000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.965458 (E_RNA) where: Base-Base interactions energy: -230.139 where: short stacking energy: -90.433 Base-Backbone interact. energy: -0.463 local terms energy: -88.363222 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -22.290 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: 4 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -310.752151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.752151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.032442 (E_RNA) where: Base-Base interactions energy: -223.691 where: short stacking energy: -84.004 Base-Backbone interact. energy: -1.878 local terms energy: -85.462801 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -317.621125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.621125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.640406 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.904 local terms energy: -93.076082 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -280.319684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.319684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.538879 (E_RNA) where: Base-Base interactions energy: -199.169 where: short stacking energy: -82.620 Base-Backbone interact. energy: -1.232 local terms energy: -80.138362 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -20.627 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: 2 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -285.605560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.605560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.733211 (E_RNA) where: Base-Base interactions energy: -207.594 where: short stacking energy: -74.917 Base-Backbone interact. energy: -1.007 local terms energy: -77.131975 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -270.385923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.385923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.992183 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -79.920 Base-Backbone interact. energy: 0.206 local terms energy: -73.586767 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -326.142618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.282255 (E_RNA) where: Base-Base interactions energy: -234.158 where: short stacking energy: -98.043 Base-Backbone interact. energy: -1.158 local terms energy: -90.965849 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -339.611729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.611729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.805751 (E_RNA) where: Base-Base interactions energy: -249.913 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.985 local terms energy: -88.907003 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -316.420041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.420041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.621630 (E_RNA) where: Base-Base interactions energy: -229.209 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.243 local terms energy: -87.169090 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -318.732886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.732886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.956265 (E_RNA) where: Base-Base interactions energy: -229.328 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.068 local terms energy: -89.560583 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -312.156138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.156138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.180035 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -95.480 Base-Backbone interact. energy: -0.792 local terms energy: -77.616691 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -8.099 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -259.518623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.518623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.709424 (E_RNA) where: Base-Base interactions energy: -178.912 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.633 local terms energy: -80.163828 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -288.464792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.464792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.670206 (E_RNA) where: Base-Base interactions energy: -207.658 where: short stacking energy: -81.713 Base-Backbone interact. energy: -0.717 local terms energy: -80.294427 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -285.156311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.156311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.239892 (E_RNA) where: Base-Base interactions energy: -209.806 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.947 local terms energy: -74.487608 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -339.006590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.006590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.010102 (E_RNA) where: Base-Base interactions energy: -242.826 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.973 local terms energy: -95.210369 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -325.179355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.179355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.334273 (E_RNA) where: Base-Base interactions energy: -228.839 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.962 local terms energy: -95.532923 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -23.299 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: 8 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -327.237111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.237111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.346467 (E_RNA) where: Base-Base interactions energy: -241.237 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.775 local terms energy: -85.334556 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -21.993 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: 5 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -299.492001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.492001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.597074 (E_RNA) where: Base-Base interactions energy: -220.453 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.658 local terms energy: -78.485656 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -8.229 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -290.386100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.386100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.681369 (E_RNA) where: Base-Base interactions energy: -207.306 where: short stacking energy: -77.986 Base-Backbone interact. energy: 0.179 local terms energy: -83.553831 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -19.802 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -271.885228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.885228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.061357 (E_RNA) where: Base-Base interactions energy: -196.188 where: short stacking energy: -62.562 Base-Backbone interact. energy: -1.650 local terms energy: -74.223449 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -17.842 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: 7 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -281.385205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.385205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.735818 (E_RNA) where: Base-Base interactions energy: -207.385 where: short stacking energy: -72.017 Base-Backbone interact. energy: -0.616 local terms energy: -73.733984 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -15.001 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: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -284.976288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.976288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.097091 (E_RNA) where: Base-Base interactions energy: -199.342 where: short stacking energy: -76.636 Base-Backbone interact. energy: 0.298 local terms energy: -86.053400 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -337.356999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.356999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.734537 (E_RNA) where: Base-Base interactions energy: -240.585 where: short stacking energy: -96.641 Base-Backbone interact. energy: -1.142 local terms energy: -96.007935 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -323.297500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.297500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.369680 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.843 local terms energy: -93.229519 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -319.035218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.035218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.656249 (E_RNA) where: Base-Base interactions energy: -234.817 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.504 local terms energy: -84.335352 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -297.105477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.105477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.222478 (E_RNA) where: Base-Base interactions energy: -209.475 where: short stacking energy: -82.536 Base-Backbone interact. energy: -0.802 local terms energy: -86.945858 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -276.271393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.271393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.312513 (E_RNA) where: Base-Base interactions energy: -195.210 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.195 local terms energy: -80.907541 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -306.556927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.556927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.685338 (E_RNA) where: Base-Base interactions energy: -211.066 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.895 local terms energy: -94.723973 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -22.683 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: 7 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -281.499839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.499839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.710458 (E_RNA) where: Base-Base interactions energy: -197.252 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.324 local terms energy: -84.134136 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -267.525638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.525638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.973284 (E_RNA) where: Base-Base interactions energy: -197.434 where: short stacking energy: -80.850 Base-Backbone interact. energy: -0.433 local terms energy: -70.105996 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -18.536 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: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -353.169219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.169219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.219498 (E_RNA) where: Base-Base interactions energy: -254.179 where: short stacking energy: -100.398 Base-Backbone interact. energy: -0.772 local terms energy: -98.268451 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -23.259 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: 493 Temperature: 0.964286 Total energy: -314.267531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.267531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.349588 (E_RNA) where: Base-Base interactions energy: -220.895 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.357 local terms energy: -93.097571 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -321.589549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.849747 (E_RNA) where: Base-Base interactions energy: -234.079 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.833 local terms energy: -86.938205 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -285.242987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.242987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.350309 (E_RNA) where: Base-Base interactions energy: -205.661 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.943 local terms energy: -78.746074 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -290.794506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.794506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.827810 (E_RNA) where: Base-Base interactions energy: -203.607 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.587 local terms energy: -86.634364 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -278.303481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.303481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.479465 (E_RNA) where: Base-Base interactions energy: -196.526 where: short stacking energy: -71.241 Base-Backbone interact. energy: -0.918 local terms energy: -81.034791 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -18.393 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: 493 Temperature: 1.285714 Total energy: -299.656119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.656119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.713706 (E_RNA) where: Base-Base interactions energy: -216.257 where: short stacking energy: -83.296 Base-Backbone interact. energy: -0.552 local terms energy: -82.905266 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -276.619818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.619818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.660334 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -77.665 Base-Backbone interact. energy: 0.263 local terms energy: -67.840146 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -322.541449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.541449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.604731 (E_RNA) where: Base-Base interactions energy: -238.143 where: short stacking energy: -87.407 Base-Backbone interact. energy: -1.177 local terms energy: -83.283947 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -18.677 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: 494 Temperature: 0.964286 Total energy: -335.947163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.947163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.010522 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -103.190 Base-Backbone interact. energy: -0.025 local terms energy: -91.869388 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -329.710746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.710746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.860526 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -93.413 Base-Backbone interact. energy: -1.004 local terms energy: -91.387075 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -298.824503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.824503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.932837 (E_RNA) where: Base-Base interactions energy: -218.650 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.966 local terms energy: -79.316758 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -298.544834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.544834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.591560 (E_RNA) where: Base-Base interactions energy: -207.655 where: short stacking energy: -76.828 Base-Backbone interact. energy: -1.204 local terms energy: -89.732566 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -305.543591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.543591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.915258 (E_RNA) where: Base-Base interactions energy: -223.921 where: short stacking energy: -92.009 Base-Backbone interact. energy: 1.707 local terms energy: -83.701099 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -295.840225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.840225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.103028 (E_RNA) where: Base-Base interactions energy: -212.046 where: short stacking energy: -79.564 Base-Backbone interact. energy: 0.599 local terms energy: -84.656132 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -276.931549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.931549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.414655 (E_RNA) where: Base-Base interactions energy: -207.850 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.669 local terms energy: -68.895298 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -18.050 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -327.957640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.957640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.094483 (E_RNA) where: Base-Base interactions energy: -233.230 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.253 local terms energy: -94.611759 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -18.803 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: 495 Temperature: 0.964286 Total energy: -335.846095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.846095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.875762 (E_RNA) where: Base-Base interactions energy: -239.841 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.422 local terms energy: -95.613208 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -320.458599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.458599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.482600 (E_RNA) where: Base-Base interactions energy: -232.648 where: short stacking energy: -82.610 Base-Backbone interact. energy: -0.597 local terms energy: -87.236787 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -304.200317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.200317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.785431 (E_RNA) where: Base-Base interactions energy: -210.483 where: short stacking energy: -84.381 Base-Backbone interact. energy: -0.117 local terms energy: -94.184989 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -287.783055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.783055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.881512 (E_RNA) where: Base-Base interactions energy: -215.547 where: short stacking energy: -80.719 Base-Backbone interact. energy: -1.518 local terms energy: -70.816501 where: bonds (distance) C4'-P energy: -8.298 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -19.195 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: 5 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -310.224861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.224861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.263929 (E_RNA) where: Base-Base interactions energy: -222.927 where: short stacking energy: -88.094 Base-Backbone interact. energy: 0.549 local terms energy: -87.885760 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -300.387611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.387611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.563783 (E_RNA) where: Base-Base interactions energy: -218.084 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.516 local terms energy: -81.963687 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -276.066996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.066996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.460854 (E_RNA) where: Base-Base interactions energy: -196.046 where: short stacking energy: -79.637 Base-Backbone interact. energy: -0.600 local terms energy: -79.814873 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -11.525 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -20.429 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: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -335.178474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.178474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.204502 (E_RNA) where: Base-Base interactions energy: -240.435 where: short stacking energy: -95.174 Base-Backbone interact. energy: -0.519 local terms energy: -94.250374 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -23.458 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: 496 Temperature: 0.964286 Total energy: -318.211431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.211431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.313400 (E_RNA) where: Base-Base interactions energy: -233.334 where: short stacking energy: -82.966 Base-Backbone interact. energy: -0.691 local terms energy: -84.288910 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -291.200241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.200241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.355727 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.309 local terms energy: -89.172593 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -21.327 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: 3 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -311.641289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.641289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.784974 (E_RNA) where: Base-Base interactions energy: -229.396 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.842 local terms energy: -81.547489 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -25.739 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: 5 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -292.738542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.738542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.842641 (E_RNA) where: Base-Base interactions energy: -206.281 where: short stacking energy: -85.901 Base-Backbone interact. energy: -1.502 local terms energy: -85.059157 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -16.238 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: 6 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -286.515037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.515037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.610181 (E_RNA) where: Base-Base interactions energy: -207.794 where: short stacking energy: -65.352 Base-Backbone interact. energy: -1.237 local terms energy: -77.579181 where: bonds (distance) C4'-P energy: -10.180 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -18.952 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: 2 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -280.707339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.707339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.938277 (E_RNA) where: Base-Base interactions energy: -195.375 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.657 local terms energy: -84.906279 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -21.645 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: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -290.131830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.131830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.361659 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.983 local terms energy: -81.264520 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -19.972 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: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -338.873643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.873643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.062705 (E_RNA) where: Base-Base interactions energy: -246.383 where: short stacking energy: -92.732 Base-Backbone interact. energy: 3.565 local terms energy: -96.243906 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -329.615727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.615727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.071452 (E_RNA) where: Base-Base interactions energy: -242.923 where: short stacking energy: -94.841 Base-Backbone interact. energy: 0.216 local terms energy: -87.363673 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -19.847 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: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -298.693116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.693116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.854091 (E_RNA) where: Base-Base interactions energy: -213.082 where: short stacking energy: -85.143 Base-Backbone interact. energy: -0.657 local terms energy: -85.115429 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -319.406289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.406289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.718233 (E_RNA) where: Base-Base interactions energy: -229.151 where: short stacking energy: -87.396 Base-Backbone interact. energy: 1.048 local terms energy: -91.615259 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -286.830872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.830872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.076986 (E_RNA) where: Base-Base interactions energy: -206.863 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.325 local terms energy: -79.888771 where: bonds (distance) C4'-P energy: -6.873 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -18.283 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: 6 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -303.604821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.604821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.286257 (E_RNA) where: Base-Base interactions energy: -216.630 where: short stacking energy: -90.230 Base-Backbone interact. energy: 0.329 local terms energy: -87.985498 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -288.529391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.529391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.698647 (E_RNA) where: Base-Base interactions energy: -214.480 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.247 local terms energy: -73.972221 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -286.311656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.311656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.346398 (E_RNA) where: Base-Base interactions energy: -219.604 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.358 local terms energy: -66.384550 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -347.049827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.049827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.061610 (E_RNA) where: Base-Base interactions energy: -253.723 where: short stacking energy: -100.355 Base-Backbone interact. energy: 0.399 local terms energy: -93.737434 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -23.335 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: 498 Temperature: 0.964286 Total energy: -323.853317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.853317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.901480 (E_RNA) where: Base-Base interactions energy: -237.181 where: short stacking energy: -93.579 Base-Backbone interact. energy: -0.512 local terms energy: -86.208844 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -21.175 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: 498 Temperature: 1.028571 Total energy: -317.515982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.515982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.722743 (E_RNA) where: Base-Base interactions energy: -228.892 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.226 local terms energy: -88.604745 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -303.541075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.541075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.917452 (E_RNA) where: Base-Base interactions energy: -217.444 where: short stacking energy: -84.837 Base-Backbone interact. energy: -1.007 local terms energy: -85.467011 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -294.791357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.791357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.818500 (E_RNA) where: Base-Base interactions energy: -212.121 where: short stacking energy: -75.129 Base-Backbone interact. energy: 0.690 local terms energy: -83.387406 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -15.231 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: 5 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -295.429076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.429076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.728838 (E_RNA) where: Base-Base interactions energy: -218.178 where: short stacking energy: -84.138 Base-Backbone interact. energy: -1.319 local terms energy: -76.231823 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -8.416 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -300.463722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.463722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.598975 (E_RNA) where: Base-Base interactions energy: -213.195 where: short stacking energy: -79.601 Base-Backbone interact. energy: -0.358 local terms energy: -87.046053 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -282.859155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.859155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.111808 (E_RNA) where: Base-Base interactions energy: -198.751 where: short stacking energy: -72.030 Base-Backbone interact. energy: -0.364 local terms energy: -83.995955 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -333.205821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.205821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.283734 (E_RNA) where: Base-Base interactions energy: -242.997 where: short stacking energy: -94.559 Base-Backbone interact. energy: -0.301 local terms energy: -89.985861 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -24.063 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: 499 Temperature: 0.964286 Total energy: -328.686362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.686362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.815170 (E_RNA) where: Base-Base interactions energy: -231.300 where: short stacking energy: -100.815 Base-Backbone interact. energy: -0.746 local terms energy: -96.768851 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -24.622 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: 8 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -319.760543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.760543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.945304 (E_RNA) where: Base-Base interactions energy: -233.556 where: short stacking energy: -84.583 Base-Backbone interact. energy: -0.421 local terms energy: -85.968943 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -316.089221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.089221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.247259 (E_RNA) where: Base-Base interactions energy: -214.796 where: short stacking energy: -86.167 Base-Backbone interact. energy: -0.718 local terms energy: -100.733221 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -26.572 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: 6 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -296.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.729793 (E_RNA) where: Base-Base interactions energy: -208.763 where: short stacking energy: -77.754 Base-Backbone interact. energy: 2.606 local terms energy: -90.573289 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -295.293970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.293970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.408084 (E_RNA) where: Base-Base interactions energy: -207.953 where: short stacking energy: -75.561 Base-Backbone interact. energy: -0.255 local terms energy: -87.200289 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -19.514 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: 5 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -281.278647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.278647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.469267 (E_RNA) where: Base-Base interactions energy: -199.933 where: short stacking energy: -75.952 Base-Backbone interact. energy: -0.118 local terms energy: -81.417887 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -22.732 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: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -277.509776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.509776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.696915 (E_RNA) where: Base-Base interactions energy: -210.836 where: short stacking energy: -84.083 Base-Backbone interact. energy: 3.125 local terms energy: -69.985976 where: bonds (distance) C4'-P energy: -8.451 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -337.886978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.886978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.916754 (E_RNA) where: Base-Base interactions energy: -246.193 where: short stacking energy: -98.095 Base-Backbone interact. energy: -1.010 local terms energy: -90.713493 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -23.442 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: 3 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -331.665131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.665131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.680566 (E_RNA) where: Base-Base interactions energy: -238.522 where: short stacking energy: -92.948 Base-Backbone interact. energy: -1.028 local terms energy: -92.130354 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -328.556859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.556859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.847357 (E_RNA) where: Base-Base interactions energy: -236.861 where: short stacking energy: -89.745 Base-Backbone interact. energy: -0.261 local terms energy: -91.725811 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -26.022 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: 7 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -314.876865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.876865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.889979 (E_RNA) where: Base-Base interactions energy: -226.871 where: short stacking energy: -82.213 Base-Backbone interact. energy: -0.758 local terms energy: -87.261376 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -21.275 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: 4 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -308.967603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.967603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.976043 (E_RNA) where: Base-Base interactions energy: -232.093 where: short stacking energy: -95.283 Base-Backbone interact. energy: 0.566 local terms energy: -77.449535 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -24.755 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: 6 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -294.201398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.201398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.320191 (E_RNA) where: Base-Base interactions energy: -208.349 where: short stacking energy: -82.500 Base-Backbone interact. energy: -0.402 local terms energy: -85.569134 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -290.177351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.177351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.309596 (E_RNA) where: Base-Base interactions energy: -198.662 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.339 local terms energy: -91.308245 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -269.085576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.085576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.301956 (E_RNA) where: Base-Base interactions energy: -198.223 where: short stacking energy: -77.604 Base-Backbone interact. energy: 1.706 local terms energy: -72.784854 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -334.882455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.882455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.004493 (E_RNA) where: Base-Base interactions energy: -242.825 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.693 local terms energy: -91.486509 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -23.063 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: 501 Temperature: 0.964286 Total energy: -327.776496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.776496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.864415 (E_RNA) where: Base-Base interactions energy: -229.872 where: short stacking energy: -91.131 Base-Backbone interact. energy: -0.381 local terms energy: -97.611694 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -328.346619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.346619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.522716 (E_RNA) where: Base-Base interactions energy: -238.297 where: short stacking energy: -88.224 Base-Backbone interact. energy: -0.902 local terms energy: -89.322764 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -24.525 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: 501 Temperature: 1.092857 Total energy: -309.381859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.381859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.476319 (E_RNA) where: Base-Base interactions energy: -223.028 where: short stacking energy: -77.947 Base-Backbone interact. energy: -0.314 local terms energy: -86.134063 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -301.945754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.945754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.596664 (E_RNA) where: Base-Base interactions energy: -214.180 where: short stacking energy: -78.252 Base-Backbone interact. energy: -1.283 local terms energy: -87.133495 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -296.460867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.460867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.599166 (E_RNA) where: Base-Base interactions energy: -199.141 where: short stacking energy: -74.124 Base-Backbone interact. energy: -0.807 local terms energy: -96.651731 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -278.569097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.569097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.587405 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.437 local terms energy: -79.557693 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -274.484736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.484736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.954615 (E_RNA) where: Base-Base interactions energy: -191.639 where: short stacking energy: -84.909 Base-Backbone interact. energy: -0.853 local terms energy: -82.462518 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -18.565 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1482514 moves confirmed later: 1648052 all moves confirmed: 3130566 percent of confirmed moves: 3.913207 current total energy: -317.483777 recalc. total energy: -317.483777 replica 8 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1356204 moves confirmed later: 1481249 all moves confirmed: 2837453 percent of confirmed moves: 3.546816 current total energy: -299.228539 recalc. total energy: -299.228539 replica 4 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1426872 moves confirmed later: 1575369 all moves confirmed: 3002241 percent of confirmed moves: 3.752801 current total energy: -297.842629 recalc. total energy: -297.842629 replica 3 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1570839 moves confirmed later: 1754921 all moves confirmed: 3325760 percent of confirmed moves: 4.157200 current total energy: -292.778647 recalc. total energy: -292.778647 replica 2 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1531899 moves confirmed later: 1702343 all moves confirmed: 3234242 percent of confirmed moves: 4.042802 current total energy: -278.363902 recalc. total energy: -278.363902 replica 7 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1663280 moves confirmed later: 1880892 all moves confirmed: 3544172 percent of confirmed moves: 4.430215 current total energy: -273.049009 recalc. total energy: -273.049009 replica 5 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1355885 moves confirmed later: 1487448 all moves confirmed: 2843333 percent of confirmed moves: 3.554166 current total energy: -235.831365 recalc. total energy: -235.831365 replica 6 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1461391 moves confirmed later: 1615403 all moves confirmed: 3076794 percent of confirmed moves: 3.845992 current total energy: -260.863252 recalc. total energy: -260.863252 out arg RESULTS//1/Viral_RNA_Psedoknot-d5341c26_01 Time of doing 800000 iterations: 416.689 seconds